(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H24O3 — CID 57275685

IUPAC(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)(C)[C@H](O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24O3/c1-4-5-10-17(2,3)15(18)9-7-12-6-8-14-13(12)11-16(19)20-14/h7,9,12-15,18H,6,8,10-11H2,1-3H3/t12-,13-,14+,15-/m1/s1
InChIKeyRAUASBVEAMSHIL-APIJFGDWSA-N
MW276.38 g/mol
LogP2.68
Rot. Bonds4

About (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57275685) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57275685
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC#CCC(C)(C)[C@H](O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H24O3/c1-4-5-10-17(2,3)15(18)9-7-12-6-8-14-13(12)11-16(19)20-14/h7,9,12-15,18H,6,8,10-11H2,1-3H3/t12-,13-,14+,15-/m1/s1
InChIKeyRAUASBVEAMSHIL-APIJFGDWSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57275685) is (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC#CCC(C)(C)[C@H](O)C=C[C@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RAUASBVEAMSHIL-APIJFGDWSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-5-10-17(2,3)15(18)9-7-12-6-8-14-13(12)11-16(19)20-14/h7,9,12-15,18H,6,8,10-11H2,1-3H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57275685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).