7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid

C23H34O5S — CID 54346433

IUPAC7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCOC(C=C[C@H]1C(O)CC(O)[C@@H]1CC=CCCCC(=O)O)CCc1sccc1C
InChIInChI=1S/C23H34O5S/c1-16-13-14-29-22(16)12-10-17(28-2)9-11-19-18(20(24)15-21(19)25)7-5-3-4-6-8-23(26)27/h3,5,9,11,13-14,17-21,24-25H,4,6-8,10,12,15H2,1-2H3,(H,26,27)/t17?,18-,19-,20?,21?/m1/s1
InChIKeyUCPQMSJWDSLFOM-VAOVLXHWSA-N
MW422.59 g/mol
LogP4.12
Rot. Bonds12

About 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 54346433) has the molecular formula C23H34O5S and a molecular weight of 422.59 g/mol. Its IUPAC name is 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID54346433
Molecular FormulaC23H34O5S
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Name7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCOC(C=C[C@H]1C(O)CC(O)[C@@H]1CC=CCCCC(=O)O)CCc1sccc1C
InChIInChI=1S/C23H34O5S/c1-16-13-14-29-22(16)12-10-17(28-2)9-11-19-18(20(24)15-21(19)25)7-5-3-4-6-8-23(26)27/h3,5,9,11,13-14,17-21,24-25H,4,6-8,10,12,15H2,1-2H3,(H,26,27)/t17?,18-,19-,20?,21?/m1/s1
InChIKeyUCPQMSJWDSLFOM-VAOVLXHWSA-N
XLogP4.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.12
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'}

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Related Compounds

7-[(1R)-3,5-dihydroxy-2-[3-methoxy-5-(2-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91226530
7-[(1R)-2-[5-(furan-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91343438
7-[(1R,2R,3R,5S)-2-[(3S)-5-(3-fluorothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91206995
8-[(1R,2R,3R,5S)-2-[(3S)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoct-6-en-2-one
CID 70157521
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid (CID 54346433) is 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid is COC(C=C[C@H]1C(O)CC(O)[C@@H]1CC=CCCCC(=O)O)CCc1sccc1C.
What is the InChIKey of 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is UCPQMSJWDSLFOM-VAOVLXHWSA-N. The full InChI is InChI=1S/C23H34O5S/c1-16-13-14-29-22(16)12-10-17(28-2)9-11-19-18(20(24)15-21(19)25)7-5-3-4-6-8-23(26)27/h3,5,9,11,13-14,17-21,24-25H,4,6-8,10,12,15H2,1-2H3,(H,26,27)/t17?,18-,19-,20?,21?/m1/s1.
What are the key properties of 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 422.59 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54346433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).