(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C23H40O4 — CID 70433838

IUPAC(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)/C=C/[C@H](OC1CCCCO1)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C
InChIInChI=1S/C23H40O4/c1-5-6-11-23(3,4)12-10-18(27-21-9-7-8-13-25-21)22-16(2)14-19-17(22)15-20(24)26-19/h10,12,16-22,24H,5-9,11,13-15H2,1-4H3/b12-10+/t16-,17+,18+,19+,20?,21?,22+/m1/s1
InChIKeyUBXIPJVVZRKTRT-UHOHQMRKSA-N
MW380.57 g/mol
LogP5.05
Rot. Bonds8

About (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 70433838) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID70433838
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(C)(C)/C=C/[C@H](OC1CCCCO1)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C
InChIInChI=1S/C23H40O4/c1-5-6-11-23(3,4)12-10-18(27-21-9-7-8-13-25-21)22-16(2)14-19-17(22)15-20(24)26-19/h10,12,16-22,24H,5-9,11,13-15H2,1-4H3/b12-10+/t16-,17+,18+,19+,20?,21?,22+/m1/s1
InChIKeyUBXIPJVVZRKTRT-UHOHQMRKSA-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 (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-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 (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 70433838) is (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C)/C=C/[C@H](OC1CCCCO1)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is UBXIPJVVZRKTRT-UHOHQMRKSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-6-11-23(3,4)12-10-18(27-21-9-7-8-13-25-21)22-16(2)14-19-17(22)15-20(24)26-19/h10,12,16-22,24H,5-9,11,13-15H2,1-4H3/b12-10+/t16-,17+,18+,19+,20?,21?,22+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-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 (3aR,4S,5R,6aS)-4-[(E,1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 70433838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).