4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C21H40O2 — CID 21328906

IUPAC4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCC(CCC1CCC2OC(O)CC12)C(C)(C)C(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-17(21(4,5)15(2)3)12-10-16-11-13-19-18(16)14-20(22)23-19/h15-20,22H,6-14H2,1-5H3
InChIKeyARIKOQWKVQLJTB-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.78
Rot. Bonds9

About 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 21328906) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID21328906
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCC(CCC1CCC2OC(O)CC12)C(C)(C)C(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-17(21(4,5)15(2)3)12-10-16-11-13-19-18(16)14-20(22)23-19/h15-20,22H,6-14H2,1-5H3
InChIKeyARIKOQWKVQLJTB-UHFFFAOYSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 59065317
(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 59956913
(3aR,4S)-4-(4,4-difluoro-3-hydroxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 71248644
(3aR,4S,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 89952406
2,4,4,5-tetramethyl-3,3a,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-ol
CID 59012669
(3aS,4S,6aR)-6a-methyl-4-propyl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-ol
CID 134878043
4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22951157
4-decyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 18426916
4-(3-hydroxy-3-methyloctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 21328891
4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 21328904
5-methoxy-4-(3-methoxyoctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 21938632
2-(7,7-Diethoxyheptyl)-3-hexylcyclopentan-1-ol
CID 23220321

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 21328906) is 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCCC(CCC1CCC2OC(O)CC12)C(C)(C)C(C)C.
What is the InChIKey of 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is ARIKOQWKVQLJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-6-7-8-9-17(21(4,5)15(2)3)12-10-16-11-13-19-18(16)14-20(22)23-19/h15-20,22H,6-14H2,1-5H3.
What are the key properties of 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 324.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 21328906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).