[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate

C15H24O3 — CID 10753330

IUPAC[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)C[C@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H24O3/c1-9-5-11(18-10(2)16)6-14(17)13-8-15(3,4)7-12(9)13/h11-14,17H,1,5-8H2,2-4H3/t11-,12-,13-,14+/m1/s1
InChIKeyBDQYQAWRYZYLRF-SYQHCUMBSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds1

About [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate

[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate (PubChem CID 10753330) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
PubChem CID10753330
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)C[C@H](O)[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C15H24O3/c1-9-5-11(18-10(2)16)6-14(17)13-8-15(3,4)7-12(9)13/h11-14,17H,1,5-8H2,2-4H3/t11-,12-,13-,14+/m1/s1
InChIKeyBDQYQAWRYZYLRF-SYQHCUMBSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate with MolForge

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Related Compounds

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[(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
CID 5281514
(1-acetyloxy-2,2-dimethyl-6-methylidenepiperidin-4-yl) acetate
CID 89160679
[(1S,4R,5Z,7R,8S,9S)-7,8-dihydroxy-6,10,10-trimethyl-2-methylidene-3-oxo-4-bicyclo[7.2.0]undec-5-enyl] acetate
CID 6444331
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
CID 162816120
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 174986883
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate?
The IUPAC name of [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate (CID 10753330) is [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate.
What is the SMILES notation for [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate?
The canonical SMILES for [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate is C=C1C[C@@H](OC(C)=O)C[C@H](O)[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate?
The InChIKey is BDQYQAWRYZYLRF-SYQHCUMBSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-11(18-10(2)16)6-14(17)13-8-15(3,4)7-12(9)13/h11-14,17H,1,5-8H2,2-4H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate?
[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate is sourced from PubChem (CID 10753330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).