(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

C23H40O4 — CID 57057805

IUPAC(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
SMILESCCCCC(C)(C)[C@H](C=C[C@H]1[C@@H]2C[C@H](O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C23H40O4/c1-5-6-12-23(3,4)20(27-22-9-7-8-13-25-22)11-10-17-16(2)14-19-18(17)15-21(24)26-19/h10-11,16-22,24H,5-9,12-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22?/m0/s1
InChIKeyNKHUQMIVYHIGJH-ZNQRZJQNSA-N
MW380.57 g/mol
LogP5.05
Rot. Bonds8

About (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

(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 (PubChem CID 57057805) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57057805
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(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
SMILESCCCCC(C)(C)[C@H](C=C[C@H]1[C@@H]2C[C@H](O)O[C@@H]2C[C@@H]1C)OC1CCCCO1
InChIInChI=1S/C23H40O4/c1-5-6-12-23(3,4)20(27-22-9-7-8-13-25-22)11-10-17-16(2)14-19-18(17)15-21(24)26-19/h10-11,16-22,24H,5-9,12-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22?/m0/s1
InChIKeyNKHUQMIVYHIGJH-ZNQRZJQNSA-N
XLogP5.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC(C)(C)[C@H](C=C[C@H]1[C@@H]2C[C@H](O)O[C@@H]2C[C@@H]1C)OC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is NKHUQMIVYHIGJH-ZNQRZJQNSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-6-12-23(3,4)20(27-22-9-7-8-13-25-22)11-10-17-16(2)14-19-18(17)15-21(24)26-19/h10-11,16-22,24H,5-9,12-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57057805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).