8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid

C105H208O40S7 — CID 158844180

IUPAC8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
SMILESCCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OC)S(=O)(=O)O.CCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O.CCCCCCCCC(C(O)C(O)CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)O.COC(=O)CCCCCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C19H38O8S2.C19H36O6S.C19H38O5S.2C18H36O8S.C12H24O5S/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2;1-3-4-5-7-11-14-17(26(21,22)23)19-16(25-19)13-10-8-6-9-12-15-18(20)24-2;1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-8-11-14-17(20)26-22;1-11(18(14,15)16)9-7-5-3-4-6-8-10-12(13)17-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26);16-17,19H,3-15H2,1-2H3,(H,21,22,23);18H,3-17H2,1-2H3,(H,21,22,23);2*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);11H,3-10H2,1-2H3,(H,14,15,16)
InChIKeyIYPSBGHFHLQUKI-UHFFFAOYSA-N
MW2335.25 g/mol
LogP22.42
Rot. Bonds95

About 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid

8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid (PubChem CID 158844180) has the molecular formula C105H208O40S7 and a molecular weight of 2335.25 g/mol. Its IUPAC name is 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid.

Molecular Properties

Compound Name8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
PubChem CID158844180
Molecular FormulaC105H208O40S7
Molecular Weight2335.25 g/mol
Exact Mass2333.23
IUPAC Name8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
SMILESCCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OC)S(=O)(=O)O.CCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O.CCCCCCCCC(C(O)C(O)CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)O.COC(=O)CCCCCCCCC(C)S(=O)(=O)O
InChIInChI=1S/C19H38O8S2.C19H36O6S.C19H38O5S.2C18H36O8S.C12H24O5S/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2;1-3-4-5-7-11-14-17(26(21,22)23)19-16(25-19)13-10-8-6-9-12-15-18(20)24-2;1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-8-11-14-17(20)26-22;1-11(18(14,15)16)9-7-5-3-4-6-8-10-12(13)17-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26);16-17,19H,3-15H2,1-2H3,(H,21,22,23);18H,3-17H2,1-2H3,(H,21,22,23);2*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);11H,3-10H2,1-2H3,(H,14,15,16)
InChIKeyIYPSBGHFHLQUKI-UHFFFAOYSA-N
XLogP22.42
TPSA672.30 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds95
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002335.25
LogP ≤ 522.42
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid with MolForge

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Related Compounds

3,4-dihydroxy-5-sulfododecaneperoxoic acid;8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9,10-disulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;10-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid;10-sulfoundecaneperoxoic acid
CID 158171773
9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
CID 162181101
8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
CID 88568506
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
CID 126707966
7-hydroperoxy-1-(3-octyloxiran-2-yl)heptane-1-sulfonic acid
CID 126707910
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 10-hydroxy-9-methoxysulfonyloctadecanoate
CID 59156973
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
methyl 10,13-bis(ethylsulfonyl)octadecanoate
CID 90248552
methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 159203057

Frequently Asked Questions

What is the IUPAC name of 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid?
The IUPAC name of 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid (CID 158844180) is 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid.
What is the SMILES notation for 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid?
The canonical SMILES for 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid is CCCCCCCC(C(O)C(O)CCCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCC(C1OC1CCCCCCCC(=O)OC)S(=O)(=O)O.CCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O.CCCCCCCCC(C(O)C(O)CCCCCCC(=O)OO)S(=O)(=O)O.CCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)O.COC(=O)CCCCCCCCC(C)S(=O)(=O)O.
What is the InChIKey of 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid?
The InChIKey is IYPSBGHFHLQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O8S2.C19H36O6S.C19H38O5S.2C18H36O8S.C12H24O5S/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2;1-3-4-5-7-11-14-17(26(21,22)23)19-16(25-19)13-10-8-6-9-12-15-18(20)24-2;1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;1-2-3-4-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-5-8-11-14-17(20)26-22;1-2-3-4-5-6-10-13-16(27(23,24)25)18(21)15(19)12-9-7-8-11-14-17(20)26-22;1-11(18(14,15)16)9-7-5-3-4-6-8-10-12(13)17-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26);16-17,19H,3-15H2,1-2H3,(H,21,22,23);18H,3-17H2,1-2H3,(H,21,22,23);2*15-16,18-19,21-22H,2-14H2,1H3,(H,23,24,25);11H,3-10H2,1-2H3,(H,14,15,16).
What are the key properties of 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid?
8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid has a molecular weight of 2335.25 g/mol, XLogP of 22.42, 95 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid is sourced from PubChem (CID 158844180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).