[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate

C17H28O3 — CID 14396691

IUPAC[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@]21C
InChIInChI=1S/C17H28O3/c1-11(2)13-6-8-16(4)14(10-13)17(5,19)9-7-15(16)20-12(3)18/h10-11,14-15,19H,6-9H2,1-5H3/t14-,15-,16-,17+/m1/s1
InChIKeyGQPFXRWMZPJFEA-VQHPVUNQSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate

[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate (PubChem CID 14396691) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID14396691
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@]21C
InChIInChI=1S/C17H28O3/c1-11(2)13-6-8-16(4)14(10-13)17(5,19)9-7-15(16)20-12(3)18/h10-11,14-15,19H,6-9H2,1-5H3/t14-,15-,16-,17+/m1/s1
InChIKeyGQPFXRWMZPJFEA-VQHPVUNQSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate (CID 14396691) is [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@]21C.
What is the InChIKey of [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate?
The InChIKey is GQPFXRWMZPJFEA-VQHPVUNQSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)13-6-8-16(4)14(10-13)17(5,19)9-7-15(16)20-12(3)18/h10-11,14-15,19H,6-9H2,1-5H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate?
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 14396691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).