[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C18H26O4 — CID 46947314

IUPAC[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCCC2=C(CC=O)C(=O)CC[C@@]21C
InChIInChI=1S/C18H26O4/c1-17(2,3)16(21)22-15-7-5-6-13-12(9-11-19)14(20)8-10-18(13,15)4/h11,15H,5-10H2,1-4H3/t15-,18-/m0/s1
InChIKeyBNTZXGMFZLRFIQ-YJBOKZPZSA-N
MW306.40 g/mol
LogP3.38
Rot. Bonds3

About [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 46947314) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID46947314
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CCCC2=C(CC=O)C(=O)CC[C@@]21C
InChIInChI=1S/C18H26O4/c1-17(2,3)16(21)22-15-7-5-6-13-12(9-11-19)14(20)8-10-18(13,15)4/h11,15H,5-10H2,1-4H3/t15-,18-/m0/s1
InChIKeyBNTZXGMFZLRFIQ-YJBOKZPZSA-N
XLogP3.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 46947314) is [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CCCC2=C(CC=O)C(=O)CC[C@@]21C.
What is the InChIKey of [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BNTZXGMFZLRFIQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2,3)16(21)22-15-7-5-6-13-12(9-11-19)14(20)8-10-18(13,15)4/h11,15H,5-10H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-methyl-6-oxo-5-(2-oxoethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46947314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).