(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

C24H44O4 — CID 54040042

IUPAC(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCCCCO)[C@@H](O)C[C@H]1O)CCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-6-11-16-24(28,4-2)17-13-15-21-20(22(26)19-23(21)27)14-10-8-7-9-12-18-25/h4,13,15,20-23,25-28H,2-3,5-12,14,16-19H2,1H3/t20-,21-,22+,23-,24?/m1/s1
InChIKeyLLRFJVZLJLMWMS-MLYSRARTSA-N
MW396.61 g/mol
LogP4.51
Rot. Bonds16

About (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (PubChem CID 54040042) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
PubChem CID54040042
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESC=CC(O)(CC=C[C@@H]1[C@@H](CCCCCCCO)[C@@H](O)C[C@H]1O)CCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-6-11-16-24(28,4-2)17-13-15-21-20(22(26)19-23(21)27)14-10-8-7-9-12-18-25/h4,13,15,20-23,25-28H,2-3,5-12,14,16-19H2,1H3/t20-,21-,22+,23-,24?/m1/s1
InChIKeyLLRFJVZLJLMWMS-MLYSRARTSA-N
XLogP4.51
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (CID 54040042) is (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is C=CC(O)(CC=C[C@@H]1[C@@H](CCCCCCCO)[C@@H](O)C[C@H]1O)CCCCCC.
What is the InChIKey of (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The InChIKey is LLRFJVZLJLMWMS-MLYSRARTSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-6-11-16-24(28,4-2)17-13-15-21-20(22(26)19-23(21)27)14-10-8-7-9-12-18-25/h4,13,15,20-23,25-28H,2-3,5-12,14,16-19H2,1H3/t20-,21-,22+,23-,24?/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol has a molecular weight of 396.61 g/mol, XLogP of 4.51, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is sourced from PubChem (CID 54040042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).