(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol

C21H38O4 — CID 3246825

IUPAC(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3/t17-,18+,19+,20-,21+/m0/s1
InChIKeyVWEVSUSNDAHANL-XIYVOTBMSA-N
MW354.53 g/mol
LogP3.60
Rot. Bonds13

About (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol (PubChem CID 3246825) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
PubChem CID3246825
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3/t17-,18+,19+,20-,21+/m0/s1
InChIKeyVWEVSUSNDAHANL-XIYVOTBMSA-N
XLogP3.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol (CID 3246825) is (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol is CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCCOC)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The InChIKey is VWEVSUSNDAHANL-XIYVOTBMSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol has a molecular weight of 354.53 g/mol, XLogP of 3.60, 13 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-[(3S)-3-hydroxyoct-1-enyl]-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol is sourced from PubChem (CID 3246825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).