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

C22H40O5 — CID 129291322

IUPAC(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@](C)(O)CC(C)[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H40O5/c1-4-5-10-13-22(3,27)15-16(2)21-17(18(23)14-19(21)24)11-8-6-7-9-12-20(25)26/h6,8,16-19,21,23-24,27H,4-5,7,9-15H2,1-3H3,(H,25,26)/b8-6-/t16?,17-,18-,19+,21+,22-/m0/s1
InChIKeyKMSLQAXZWZULNP-MANIYFMTSA-N
MW384.56 g/mol
LogP3.90
Rot. Bonds13

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

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid (PubChem CID 129291322) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid
PubChem CID129291322
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@](C)(O)CC(C)[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H40O5/c1-4-5-10-13-22(3,27)15-16(2)21-17(18(23)14-19(21)24)11-8-6-7-9-12-20(25)26/h6,8,16-19,21,23-24,27H,4-5,7,9-15H2,1-3H3,(H,25,26)/b8-6-/t16?,17-,18-,19+,21+,22-/m0/s1
InChIKeyKMSLQAXZWZULNP-MANIYFMTSA-N
XLogP3.90
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.90
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'}

Analyze (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 70636407
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
(E)-7-[3,5-dihydroxy-2-[(E)-4-hydroxynon-2-en-2-yl]cyclopentyl]hept-5-enoic acid
CID 20655967
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 53395165
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(Z)-7-[(1R,2R,3R,5R)-5-bromo-3-hydroxy-2-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70464779
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid (CID 129291322) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid is CCCCC[C@](C)(O)CC(C)[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid?
The InChIKey is KMSLQAXZWZULNP-MANIYFMTSA-N. The full InChI is InChI=1S/C22H40O5/c1-4-5-10-13-22(3,27)15-16(2)21-17(18(23)14-19(21)24)11-8-6-7-9-12-20(25)26/h6,8,16-19,21,23-24,27H,4-5,7,9-15H2,1-3H3,(H,25,26)/b8-6-/t16?,17-,18-,19+,21+,22-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid has a molecular weight of 384.56 g/mol, XLogP of 3.90, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4S)-4-hydroxy-4-methylnonan-2-yl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 129291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).