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

C23H33ClO5S — CID 70157521

IUPAC8-[(1R,2R,3R,5S)-2-[(3S)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoct-6-en-2-one
SMILESCO[C@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Cl)s1
InChIInChI=1S/C23H33ClO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,17,19-22,25,27-28H,2,4,6-8,10,14-15H2,1H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyAUWHZKAQWQNHBL-KMHBYZIFSA-N
MW457.03 g/mol
LogP3.94
Rot. Bonds13

About 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

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 (PubChem CID 70157521) has the molecular formula C23H33ClO5S and a molecular weight of 457.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(1R,2R,3R,5S)-2-[(3S)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoct-6-en-2-one
PubChem CID70157521
Molecular FormulaC23H33ClO5S
Molecular Weight457.03 g/mol
Exact Mass456.17
IUPAC Name8-[(1R,2R,3R,5S)-2-[(3S)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoct-6-en-2-one
SMILESCO[C@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Cl)s1
InChIInChI=1S/C23H33ClO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,17,19-22,25,27-28H,2,4,6-8,10,14-15H2,1H3/t17-,19+,20+,21-,22+/m0/s1
InChIKeyAUWHZKAQWQNHBL-KMHBYZIFSA-N
XLogP3.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.03
LogP ≤ 53.94
H-Bond Donors ≤ 53
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 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 with MolForge

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Related Compounds

4-[(E)-5-(5-chlorothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(E)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 22628711
(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 59959343
(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 91129164
7-[(1R)-2-[5-(furan-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91343438
7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 54346433
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
CID 70157531
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
CID 10282641
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 118713847
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H](C=C[C@@H]1[C@@H](CC=CCCCC(=O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is AUWHZKAQWQNHBL-KMHBYZIFSA-N. The full InChI is InChI=1S/C23H33ClO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,17,19-22,25,27-28H,2,4,6-8,10,14-15H2,1H3/t17-,19+,20+,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.03 g/mol, XLogP of 3.94, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).