5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid

C29H48O7 — CID 70510370

IUPAC5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC1CCC([C@@H](/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)O)(OC)O[C@@H]3C[C@H]2O)OC2CCCCO2)C1
InChIInChI=1S/C29H48O7/c1-3-8-20-11-12-21(17-20)25(35-28-10-5-7-16-34-28)14-13-22-23-19-29(33-2,15-6-4-9-27(31)32)36-26(23)18-24(22)30/h13-14,20-26,28,30H,3-12,15-19H2,1-2H3,(H,31,32)/b14-13+/t20?,21?,22-,23-,24-,25-,26-,28?,29?/m1/s1
InChIKeyCZFCDCGBBCNLTG-ZRDBWOJQSA-N
MW508.70 g/mol
LogP5.44
Rot. Bonds13

About 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid

5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 70510370) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID70510370
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC1CCC([C@@H](/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)O)(OC)O[C@@H]3C[C@H]2O)OC2CCCCO2)C1
InChIInChI=1S/C29H48O7/c1-3-8-20-11-12-21(17-20)25(35-28-10-5-7-16-34-28)14-13-22-23-19-29(33-2,15-6-4-9-27(31)32)36-26(23)18-24(22)30/h13-14,20-26,28,30H,3-12,15-19H2,1-2H3,(H,31,32)/b14-13+/t20?,21?,22-,23-,24-,25-,26-,28?,29?/m1/s1
InChIKeyCZFCDCGBBCNLTG-ZRDBWOJQSA-N
XLogP5.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70512039
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 70423512
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 70478990
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal
CID 88728745
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
CID 70606698
7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid
CID 56617019
(3aR,4R,5R,6aS)-5-hydroxy-4-[3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70179407
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273338
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273339
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70606608
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622794

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid (CID 70510370) is 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid is CCCC1CCC([C@@H](/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)O)(OC)O[C@@H]3C[C@H]2O)OC2CCCCO2)C1.
What is the InChIKey of 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is CZFCDCGBBCNLTG-ZRDBWOJQSA-N. The full InChI is InChI=1S/C29H48O7/c1-3-8-20-11-12-21(17-20)25(35-28-10-5-7-16-34-28)14-13-22-23-19-29(33-2,15-6-4-9-27(31)32)36-26(23)18-24(22)30/h13-14,20-26,28,30H,3-12,15-19H2,1-2H3,(H,31,32)/b14-13+/t20?,21?,22-,23-,24-,25-,26-,28?,29?/m1/s1.
What are the key properties of 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid?
5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 508.70 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 70510370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).