[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C18H30O3 — CID 11779242

IUPAC[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C18H30O3/c1-13(20)21-18(5)11-7-14-16(2,3)9-6-10-17(14,4)15(18)8-12-19/h12,14-15H,6-11H2,1-5H3/t14-,15+,17-,18+/m0/s1
InChIKeyVYUSKBGZQSXNIQ-CIRFHOKZSA-N
MW294.43 g/mol
LogP4.14
Rot. Bonds3

About [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 11779242) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID11779242
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C18H30O3/c1-13(20)21-18(5)11-7-14-16(2,3)9-6-10-17(14,4)15(18)8-12-19/h12,14-15H,6-11H2,1-5H3/t14-,15+,17-,18+/m0/s1
InChIKeyVYUSKBGZQSXNIQ-CIRFHOKZSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 11779242) is [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O.
What is the InChIKey of [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is VYUSKBGZQSXNIQ-CIRFHOKZSA-N. The full InChI is InChI=1S/C18H30O3/c1-13(20)21-18(5)11-7-14-16(2,3)9-6-10-17(14,4)15(18)8-12-19/h12,14-15H,6-11H2,1-5H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 294.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 11779242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).