(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C18H30O3 — CID 46184393

IUPAC(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC(C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12)OC
InChIInChI=1S/C18H30O3/c1-12-7-8-17(3)13(2)9-14(19)10-15(17)18(12,4)11-16(20-5)21-6/h9,12,15-16H,7-8,10-11H2,1-6H3/t12-,15+,17+,18+/m1/s1
InChIKeySSCAIKILNLZTJY-VFAJRCTISA-N
MW294.44 g/mol
LogP3.97
Rot. Bonds4

About (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 46184393) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID46184393
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC(C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12)OC
InChIInChI=1S/C18H30O3/c1-12-7-8-17(3)13(2)9-14(19)10-15(17)18(12,4)11-16(20-5)21-6/h9,12,15-16H,7-8,10-11H2,1-6H3/t12-,15+,17+,18+/m1/s1
InChIKeySSCAIKILNLZTJY-VFAJRCTISA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Armatin E
CID 11357545
Aignopsane Ketal
CID 56926297
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 118722627
Thomimarine E
CID 156581451
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11458978
11,12-Epoxynootkatone
CID 11658706
Eutyscoparin H
CID 164617632
methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 13918489
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 14413654
3-[2-[(1R,2S,4aR,8aR)-1,2,4a,5-tetramethyl-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 14543729
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 21771877

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 46184393) is (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is COC(C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12)OC.
What is the InChIKey of (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is SSCAIKILNLZTJY-VFAJRCTISA-N. The full InChI is InChI=1S/C18H30O3/c1-12-7-8-17(3)13(2)9-14(19)10-15(17)18(12,4)11-16(20-5)21-6/h9,12,15-16H,7-8,10-11H2,1-6H3/t12-,15+,17+,18+/m1/s1.
What are the key properties of (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 294.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 46184393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).