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

C23H36O4 — CID 22813170

IUPAC(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC#CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C23H36O4/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,7-9,12-15H2,1-4H3/b11-10+/t16-,17+,18-,19+,20-,21?,22?/m1/s1
InChIKeyZPIQSYCYIAEKHP-WWVKLAHQSA-N
MW376.54 g/mol
LogP4.27
Rot. Bonds6

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

(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 22813170) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID22813170
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC#CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C23H36O4/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,7-9,12-15H2,1-4H3/b11-10+/t16-,17+,18-,19+,20-,21?,22?/m1/s1
InChIKeyZPIQSYCYIAEKHP-WWVKLAHQSA-N
XLogP4.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 22813170) is (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC#CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is ZPIQSYCYIAEKHP-WWVKLAHQSA-N. The full InChI is InChI=1S/C23H36O4/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,7-9,12-15H2,1-4H3/b11-10+/t16-,17+,18-,19+,20-,21?,22?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 376.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 22813170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).