(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one

C17H26O3 — CID 10062111

IUPAC(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one
SMILESCOC(CC1=C[C@@]2(C)C=CCC(C)(C)[C@H]2CC1=O)OC
InChIInChI=1S/C17H26O3/c1-16(2)7-6-8-17(3)11-12(9-15(19-4)20-5)13(18)10-14(16)17/h6,8,11,14-15H,7,9-10H2,1-5H3/t14-,17-/m1/s1
InChIKeyVFSVTENBBYRDKW-RHSMWYFYSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds4

About (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one

(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one (PubChem CID 10062111) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one
PubChem CID10062111
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one
SMILESCOC(CC1=C[C@@]2(C)C=CCC(C)(C)[C@H]2CC1=O)OC
InChIInChI=1S/C17H26O3/c1-16(2)7-6-8-17(3)11-12(9-15(19-4)20-5)13(18)10-14(16)17/h6,8,11,14-15H,7,9-10H2,1-5H3/t14-,17-/m1/s1
InChIKeyVFSVTENBBYRDKW-RHSMWYFYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
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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Related Compounds

Aignopsane Ketal
CID 56926297
(1R,4aS,4bS,8aR,10aS)-1-(dimethoxymethyl)-3,10-dimethyl-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 138606706
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
(5S,10S,13R,14S)-10-(methoxymethoxymethyl)-13-methyl-4,5,6,11,12,14-hexahydro-3H-cyclopenta[a]phenanthrene-7,15-dione
CID 162410328
(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 11149064
4-(Dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 13374312
methyl (2S)-2-[(4aS)-4a,8-dimethyl-1,7-dioxo-4H-naphthalen-2-yl]propanoate
CID 21728850
methyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
CID 11242473
methyl 2-[(1S,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
CID 11471012
methyl 2-(1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl)acetate
CID 22466513
(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 46184393
(5S,8aS)-2,5,8a-trimethyl-5-(2-methylperoxyethyl)-4a,8-dihydro-4H-naphthalen-1-one
CID 59889924

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one (CID 10062111) is (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one is COC(CC1=C[C@@]2(C)C=CCC(C)(C)[C@H]2CC1=O)OC.
What is the InChIKey of (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one?
The InChIKey is VFSVTENBBYRDKW-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)7-6-8-17(3)11-12(9-15(19-4)20-5)13(18)10-14(16)17/h6,8,11,14-15H,7,9-10H2,1-5H3/t14-,17-/m1/s1.
What are the key properties of (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one?
(4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-(2,2-dimethoxyethyl)-4a,8,8-trimethyl-7,8a-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 10062111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).