(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C24H38O7 — CID 70592959

IUPAC(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)OCC(=O)OCC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C24H38O7/c1-3-5-6-9-17(25)12-13-19-20-14-18(31-22(20)15-21(19)26)10-7-8-11-23(27)30-16-24(28)29-4-2/h10,12-13,17,19-22,25-26H,3-9,11,14-16H2,1-2H3/b13-12+,18-10-/t17-,19+,20+,21+,22+/m0/s1
InChIKeyQHOXPEPGWLEGCB-MQKMRASMSA-N
MW438.56 g/mol
LogP3.43
Rot. Bonds13

About (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 70592959) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID70592959
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)OCC(=O)OCC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C24H38O7/c1-3-5-6-9-17(25)12-13-19-20-14-18(31-22(20)15-21(19)26)10-7-8-11-23(27)30-16-24(28)29-4-2/h10,12-13,17,19-22,25-26H,3-9,11,14-16H2,1-2H3/b13-12+,18-10-/t17-,19+,20+,21+,22+/m0/s1
InChIKeyQHOXPEPGWLEGCB-MQKMRASMSA-N
XLogP3.43
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Related Compounds

sodium (5Z)-5-[(3aR,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 23679085
methyl (5Z)-5-[(3aR,4R,5R,6aR)-4-[(E,3S)-8-chloro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70595811
5-[5-hydroxy-4-(3-methoxycarbonyloxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 123903917
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
methyl (5Z)-5-[(3aR,4R,5R,6aR)-4-[(E,3S)-8-chloro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70595571
(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 118474353
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5283049
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57035511
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 70592959) is (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)OCC(=O)OCC)O[C@@H]2C[C@H]1O.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is QHOXPEPGWLEGCB-MQKMRASMSA-N. The full InChI is InChI=1S/C24H38O7/c1-3-5-6-9-17(25)12-13-19-20-14-18(31-22(20)15-21(19)26)10-7-8-11-23(27)30-16-24(28)29-4-2/h10,12-13,17,19-22,25-26H,3-9,11,14-16H2,1-2H3/b13-12+,18-10-/t17-,19+,20+,21+,22+/m0/s1.
What are the key properties of (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
(2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 438.56 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (5Z)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 70592959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).