(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid

C22H30O5 — CID 131880784

IUPAC(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19+,20+,21-/m1/s1
InChIKeyAVUYLHQSIMTBCQ-AKMFEBMJSA-N
MW374.48 g/mol
LogP2.71
Rot. Bonds10

About (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 131880784) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID131880784
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19+,20+,21-/m1/s1
InChIKeyAVUYLHQSIMTBCQ-AKMFEBMJSA-N
XLogP2.71
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(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
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
(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-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(E)-7-[(1R,2R)-3,5-dihydroxy-2-[(1E)-3-hydroxyocta-1,7-dienyl]cyclopentyl]hept-5-enoic acid
CID 70567436

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid (CID 131880784) is (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is AVUYLHQSIMTBCQ-AKMFEBMJSA-N. The full InChI is InChI=1S/C22H30O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-21,23-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 131880784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).