(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol

C27H50O3 — CID 56636860

IUPAC(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol
SMILESCCCCC(C)(C)CCC[C@H]1CC[C@H](O)[C@@H]1CC=CCCCCO[C@@H]1CCCCO1
InChIInChI=1S/C27H50O3/c1-4-5-19-27(2,3)20-13-14-23-17-18-25(28)24(23)15-9-7-6-8-11-21-29-26-16-10-12-22-30-26/h7,9,23-26,28H,4-6,8,10-22H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyODNKOQREORHGKR-QYOOZWMWSA-N
MW422.69 g/mol
LogP7.42
Rot. Bonds15

About (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol

(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol (PubChem CID 56636860) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol
PubChem CID56636860
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol
SMILESCCCCC(C)(C)CCC[C@H]1CC[C@H](O)[C@@H]1CC=CCCCCO[C@@H]1CCCCO1
InChIInChI=1S/C27H50O3/c1-4-5-19-27(2,3)20-13-14-23-17-18-25(28)24(23)15-9-7-6-8-11-21-29-26-16-10-12-22-30-26/h7,9,23-26,28H,4-6,8,10-22H2,1-3H3/t23-,24+,25-,26-/m0/s1
InChIKeyODNKOQREORHGKR-QYOOZWMWSA-N
XLogP7.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol 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

[(1S,2R,3S,5S)-5-fluoro-2-[(Z)-hept-2-enyl]-3-(oxan-2-yloxy)cyclopentyl]methanol
CID 59065314
2-[(1S,2R,3R,4S)-3-ethyl-4-fluoro-2-[(Z)-hept-2-enyl]cyclopentyl]oxyoxane
CID 59065318
(1S,2S)-2-[7-(oxan-2-yloxy)hept-1-en-3-yl]cyclopent-3-en-1-ol
CID 18640811
[1-[1-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]methanol
CID 20328687
7-[(1S,2S)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]heptan-1-ol
CID 22808749
1-[3-(Oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-ol
CID 53692495
1-(6-Tetrahydropyranyloxyhexyl)-1-hydroxymethylcyclopent-3-ene
CID 54021530
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-ol
CID 54100850
(2R,3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54115876
3a-[4,4-dimethyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 57039430
(2R,3aS,4S,5S,6aR)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 57057805
(1S,2R,3R,4R)-3-dec-1-enyl-2-hept-2-enyl-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 57074787

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol (CID 56636860) is (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol is CCCCC(C)(C)CCC[C@H]1CC[C@H](O)[C@@H]1CC=CCCCCO[C@@H]1CCCCO1.
What is the InChIKey of (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol?
The InChIKey is ODNKOQREORHGKR-QYOOZWMWSA-N. The full InChI is InChI=1S/C27H50O3/c1-4-5-19-27(2,3)20-13-14-23-17-18-25(28)24(23)15-9-7-6-8-11-21-29-26-16-10-12-22-30-26/h7,9,23-26,28H,4-6,8,10-22H2,1-3H3/t23-,24+,25-,26-/m0/s1.
What are the key properties of (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol?
(1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol has a molecular weight of 422.69 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-(4,4-dimethyloctyl)-2-[7-[(2R)-oxan-2-yl]oxyhept-2-enyl]cyclopentan-1-ol is sourced from PubChem (CID 56636860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).