(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol

C24H46O4 — CID 59660751

IUPAC(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@@H]1[C@@H](CCC(CCCCCCC)(OC)OC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H46O4/c1-5-7-9-11-13-15-20-21(23(26)19-22(20)25)16-18-24(27-3,28-4)17-14-12-10-8-6-2/h11,13,20-23,25-26H,5-10,12,14-19H2,1-4H3/b13-11-/t20-,21-,22+,23-/m1/s1
InChIKeyMWKWVOYOZNPPIZ-KEXSBQAASA-N
MW398.63 g/mol
LogP5.61
Rot. Bonds16

About (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol (PubChem CID 59660751) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol
PubChem CID59660751
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol
SMILESCCCC/C=C\C[C@@H]1[C@@H](CCC(CCCCCCC)(OC)OC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H46O4/c1-5-7-9-11-13-15-20-21(23(26)19-22(20)25)16-18-24(27-3,28-4)17-14-12-10-8-6-2/h11,13,20-23,25-26H,5-10,12,14-19H2,1-4H3/b13-11-/t20-,21-,22+,23-/m1/s1
InChIKeyMWKWVOYOZNPPIZ-KEXSBQAASA-N
XLogP5.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol (CID 59660751) is (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol is CCCC/C=C\C[C@@H]1[C@@H](CCC(CCCCCCC)(OC)OC)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol?
The InChIKey is MWKWVOYOZNPPIZ-KEXSBQAASA-N. The full InChI is InChI=1S/C24H46O4/c1-5-7-9-11-13-15-20-21(23(26)19-22(20)25)16-18-24(27-3,28-4)17-14-12-10-8-6-2/h11,13,20-23,25-26H,5-10,12,14-19H2,1-4H3/b13-11-/t20-,21-,22+,23-/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol has a molecular weight of 398.63 g/mol, XLogP of 5.61, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-(3,3-dimethoxydecyl)-5-[(Z)-hept-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 59660751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).