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

C21H33ClO5 — CID 70595811

IUPACmethyl (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
SMILESCOC(=O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCCCl)[C@H](O)C[C@H]2O1
InChIInChI=1S/C21H33ClO5/c1-26-21(25)9-5-4-8-16-13-18-17(19(24)14-20(18)27-16)11-10-15(23)7-3-2-6-12-22/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3/b11-10+,16-8-/t15-,17+,18+,19+,20+/m0/s1
InChIKeySEEMTUOZWCZEQH-YKAPSHOQSA-N
MW400.94 g/mol
LogP3.72
Rot. Bonds11

About 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

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 (PubChem CID 70595811) has the molecular formula C21H33ClO5 and a molecular weight of 400.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70595811
Molecular FormulaC21H33ClO5
Molecular Weight400.94 g/mol
Exact Mass400.20
IUPAC Namemethyl (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
SMILESCOC(=O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCCCl)[C@H](O)C[C@H]2O1
InChIInChI=1S/C21H33ClO5/c1-26-21(25)9-5-4-8-16-13-18-17(19(24)14-20(18)27-16)11-10-15(23)7-3-2-6-12-22/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3/b11-10+,16-8-/t15-,17+,18+,19+,20+/m0/s1
InChIKeySEEMTUOZWCZEQH-YKAPSHOQSA-N
XLogP3.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
5-[5-hydroxy-4-(3-methoxycarbonyloxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 123903917
(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
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168
(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
(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
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
(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
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,5R)-3-hydroxy-5,9-dimethyldeca-1,8-dienyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 54097477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)CCCCCCl)[C@H](O)C[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is SEEMTUOZWCZEQH-YKAPSHOQSA-N. The full InChI is InChI=1S/C21H33ClO5/c1-26-21(25)9-5-4-8-16-13-18-17(19(24)14-20(18)27-16)11-10-15(23)7-3-2-6-12-22/h8,10-11,15,17-20,23-24H,2-7,9,12-14H2,1H3/b11-10+,16-8-/t15-,17+,18+,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.94 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70595811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).