(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one

C15H22O3 — CID 11791610

IUPAC(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one
SMILESCCC1=CC(OC)(OC)[C@H]2CC=C[C@@H](C)[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-5-11-9-15(17-3,18-4)12-8-6-7-10(2)13(12)14(11)16/h6-7,9-10,12-13H,5,8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyAEIGPWOKYWJTHG-KGYLQXTDSA-N
MW250.34 g/mol
LogP2.72
Rot. Bonds3

About (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one

(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one (PubChem CID 11791610) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one
PubChem CID11791610
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one
SMILESCCC1=CC(OC)(OC)[C@H]2CC=C[C@@H](C)[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-5-11-9-15(17-3,18-4)12-8-6-7-10(2)13(12)14(11)16/h6-7,9-10,12-13H,5,8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyAEIGPWOKYWJTHG-KGYLQXTDSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one (CID 11791610) is (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one is CCC1=CC(OC)(OC)[C@H]2CC=C[C@@H](C)[C@H]2C1=O.
What is the InChIKey of (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
The InChIKey is AEIGPWOKYWJTHG-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-11-9-15(17-3,18-4)12-8-6-7-10(2)13(12)14(11)16/h6-7,9-10,12-13H,5,8H2,1-4H3/t10-,12+,13-/m1/s1.
What are the key properties of (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one?
(4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aR)-2-ethyl-4,4-dimethoxy-8-methyl-4a,5,8,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 11791610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).