(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol

C24H44O4 — CID 70623818

IUPAC(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCOCC(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C24H44O4/c1-4-5-9-12-20(25)14-15-22-21(23(26)17-24(22)27)13-10-7-6-8-11-16-28-18-19(2)3/h7,10,14-15,19-27H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7-,15-14+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyVLRGMFBMRPBHAL-LLIAINLHSA-N
MW396.61 g/mol
LogP4.63
Rot. Bonds15

About (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol (PubChem CID 70623818) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol
PubChem CID70623818
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCOCC(C)C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C24H44O4/c1-4-5-9-12-20(25)14-15-22-21(23(26)17-24(22)27)13-10-7-6-8-11-16-28-18-19(2)3/h7,10,14-15,19-27H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7-,15-14+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyVLRGMFBMRPBHAL-LLIAINLHSA-N
XLogP4.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
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 (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
O-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl] N-methylcarbamothioate
CID 57142513
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
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,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol (CID 70623818) is (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCOCC(C)C)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol?
The InChIKey is VLRGMFBMRPBHAL-LLIAINLHSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-9-12-20(25)14-15-22-21(23(26)17-24(22)27)13-10-7-6-8-11-16-28-18-19(2)3/h7,10,14-15,19-27H,4-6,8-9,11-13,16-18H2,1-3H3/b10-7-,15-14+/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol has a molecular weight of 396.61 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 70623818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).