7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C21H29BrO5S — CID 91075383

IUPAC7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCc2cc(Br)cs2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H29BrO5S/c22-14-11-16(28-13-14)9-7-15(23)8-10-18-17(19(24)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,8,10-11,13,15,17-20,23-25H,2,4-7,9,12H2,(H,26,27)/t15-,17+,18+,19-,20+/m0/s1
InChIKeyNOQNNPBVERQJGR-FAJAVTLNSA-N
MW473.43 g/mol
LogP3.92
Rot. Bonds11

About 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91075383) has the molecular formula C21H29BrO5S and a molecular weight of 473.43 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID91075383
Molecular FormulaC21H29BrO5S
Molecular Weight473.43 g/mol
Exact Mass472.09
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCc2cc(Br)cs2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C21H29BrO5S/c22-14-11-16(28-13-14)9-7-15(23)8-10-18-17(19(24)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,8,10-11,13,15,17-20,23-25H,2,4-7,9,12H2,(H,26,27)/t15-,17+,18+,19-,20+/m0/s1
InChIKeyNOQNNPBVERQJGR-FAJAVTLNSA-N
XLogP3.92
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.92
H-Bond Donors ≤ 54
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

CID 58287828
CID 58287828
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
(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
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
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
CID 58287805
CID 58287805
(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
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCc2cc(Br)cs2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is NOQNNPBVERQJGR-FAJAVTLNSA-N. The full InChI is InChI=1S/C21H29BrO5S/c22-14-11-16(28-13-14)9-7-15(23)8-10-18-17(19(24)12-20(18)25)5-3-1-2-4-6-21(26)27/h1,3,8,10-11,13,15,17-20,23-25H,2,4-7,9,12H2,(H,26,27)/t15-,17+,18+,19-,20+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 473.43 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).