1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate

C30H50O17S4 — CID 90442638

IUPAC1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate
SMILESO=C(CCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCC(=O)OCC(S)CS)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCC(S)CS
InChIInChI=1S/C30H50O17S4/c31-19(41-9-15(50)13-48)5-1-3-7-21(33)43-11-17-23(35)25(37)27(39)29(45-17)47-30-28(40)26(38)24(36)18(46-30)12-44-22(34)8-4-2-6-20(32)42-10-16(51)14-49/h15-18,23-30,35-40,48-51H,1-14H2/t15?,16?,17-,18-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyQVXXBZNXIRANLD-URSRYTLESA-N
MW810.98 g/mol
LogP-1.63
Rot. Bonds22

About 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate

1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate (PubChem CID 90442638) has the molecular formula C30H50O17S4 and a molecular weight of 810.98 g/mol. Its IUPAC name is 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate.

Molecular Properties

Compound Name1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate
PubChem CID90442638
Molecular FormulaC30H50O17S4
Molecular Weight810.98 g/mol
Exact Mass810.19
IUPAC Name1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate
SMILESO=C(CCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCC(=O)OCC(S)CS)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCC(S)CS
InChIInChI=1S/C30H50O17S4/c31-19(41-9-15(50)13-48)5-1-3-7-21(33)43-11-17-23(35)25(37)27(39)29(45-17)47-30-28(40)26(38)24(36)18(46-30)12-44-22(34)8-4-2-6-20(32)42-10-16(51)14-49/h15-18,23-30,35-40,48-51H,1-14H2/t15?,16?,17-,18-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyQVXXBZNXIRANLD-URSRYTLESA-N
XLogP-1.63
TPSA254.27 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 5-1.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate with MolForge

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Related Compounds

[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
CID 140851051
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
CID 75368749
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
CID 10629624
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate?
The IUPAC name of 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate (CID 90442638) is 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate.
What is the SMILES notation for 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate?
The canonical SMILES for 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate is O=C(CCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCC(=O)OCC(S)CS)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)OCC(S)CS.
What is the InChIKey of 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate?
The InChIKey is QVXXBZNXIRANLD-URSRYTLESA-N. The full InChI is InChI=1S/C30H50O17S4/c31-19(41-9-15(50)13-48)5-1-3-7-21(33)43-11-17-23(35)25(37)27(39)29(45-17)47-30-28(40)26(38)24(36)18(46-30)12-44-22(34)8-4-2-6-20(32)42-10-16(51)14-49/h15-18,23-30,35-40,48-51H,1-14H2/t15?,16?,17-,18-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate?
1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate has a molecular weight of 810.98 g/mol, XLogP of -1.63, 22 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate is sourced from PubChem (CID 90442638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).