(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H36O6 — CID 102059902

IUPAC(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCCCC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H36O6/c1-16(9-7-8-14-28-2)19(23)13-12-18-17(20(24)15-21(18)25)10-5-3-4-6-11-22(26)27/h3,5,12-13,16-19,21,23,25H,4,6-11,14-15H2,1-2H3,(H,26,27)/b5-3+,13-12+/t16-,17+,18+,19+,21+/m0/s1
InChIKeyKEJJEEMSWMJCHB-CBNBABKMSA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds14

About (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 102059902) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID102059902
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCCCC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H36O6/c1-16(9-7-8-14-28-2)19(23)13-12-18-17(20(24)15-21(18)25)10-5-3-4-6-11-22(26)27/h3,5,12-13,16-19,21,23,25H,4,6-11,14-15H2,1-2H3,(H,26,27)/b5-3+,13-12+/t16-,17+,18+,19+,21+/m0/s1
InChIKeyKEJJEEMSWMJCHB-CBNBABKMSA-N
XLogP3.12
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
CID 70566671

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 102059902) is (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is COCCCC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is KEJJEEMSWMJCHB-CBNBABKMSA-N. The full InChI is InChI=1S/C22H36O6/c1-16(9-7-8-14-28-2)19(23)13-12-18-17(20(24)15-21(18)25)10-5-3-4-6-11-22(26)27/h3,5,12-13,16-19,21,23,25H,4,6-11,14-15H2,1-2H3,(H,26,27)/b5-3+,13-12+/t16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 396.52 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 102059902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).