(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate

C56H80O14S — CID 162140609

IUPAC(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(CCc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O.CC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCC(=O)CCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.OCCO
InChIInChI=1S/C28H42O6.C19H24O3.C7H8O3S.C2H6O2/c1-21(2)34-27(31)13-9-4-3-8-12-23-24(26(30)20-25(23)29)15-17-28(32-18-19-33-28)16-14-22-10-6-5-7-11-22;1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h3,5-8,10-11,21,23-26,29-30H,4,9,12-20H2,1-2H3;2-6,13,16-18H,7-12H2,1H3;2-5H,1H3,(H,8,9,10);3-4H,1-2H2/b8-3-;;;/t23-,24-,25+,26-;13?,16-,17+,18-;;/m10../s1
InChIKeyOOCPSDMBBRMJLD-JFLWPECKSA-N
MW1009.31 g/mol
LogP8.34
Rot. Bonds21

About (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate

(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate (PubChem CID 162140609) has the molecular formula C56H80O14S and a molecular weight of 1009.31 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
PubChem CID162140609
Molecular FormulaC56H80O14S
Molecular Weight1009.31 g/mol
Exact Mass1008.53
IUPAC Name(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(CCc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O.CC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCC(=O)CCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.OCCO
InChIInChI=1S/C28H42O6.C19H24O3.C7H8O3S.C2H6O2/c1-21(2)34-27(31)13-9-4-3-8-12-23-24(26(30)20-25(23)29)15-17-28(32-18-19-33-28)16-14-22-10-6-5-7-11-22;1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h3,5-8,10-11,21,23-26,29-30H,4,9,12-20H2,1-2H3;2-6,13,16-18H,7-12H2,1H3;2-5H,1H3,(H,8,9,10);3-4H,1-2H2/b8-3-;;;/t23-,24-,25+,26-;13?,16-,17+,18-;;/m10../s1
InChIKeyOOCPSDMBBRMJLD-JFLWPECKSA-N
XLogP8.34
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.31
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxy-3-(4-methylphenyl)sulfonylcyclopentyl]hept-5-enoate
CID 142660712
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 91231233
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propan-2-yl (Z)-11-[(1R,2R,3R,5S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,5-dihydroxycyclopentyl]undec-9-enoate
CID 70148468
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
CID 59115983
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
deuterio(fluoro)methane;(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157495439
propan-2-yl (E)-9-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 23382467
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047
propan-2-yl 11-[(2R)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]undec-9-enoate
CID 91303406
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
The IUPAC name of (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate (CID 162140609) is (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(CCc3ccccc3)OCCO2)[C@H](O)C[C@@H]1O.CC1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CCC(=O)CCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.OCCO.
What is the InChIKey of (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
The InChIKey is OOCPSDMBBRMJLD-JFLWPECKSA-N. The full InChI is InChI=1S/C28H42O6.C19H24O3.C7H8O3S.C2H6O2/c1-21(2)34-27(31)13-9-4-3-8-12-23-24(26(30)20-25(23)29)15-17-28(32-18-19-33-28)16-14-22-10-6-5-7-11-22;1-13-11-18-17(12-19(21)22-18)16(13)10-9-15(20)8-7-14-5-3-2-4-6-14;1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h3,5-8,10-11,21,23-26,29-30H,4,9,12-20H2,1-2H3;2-6,13,16-18H,7-12H2,1H3;2-5H,1H3,(H,8,9,10);3-4H,1-2H2/b8-3-;;;/t23-,24-,25+,26-;13?,16-,17+,18-;;/m10../s1.
What are the key properties of (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate?
(3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 1009.31 g/mol, XLogP of 8.34, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-methyl-4-(3-oxo-5-phenylpentyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;ethane-1,2-diol;4-methylbenzenesulfonic acid;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 162140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).