[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate

C19H28O3 — CID 11001207

IUPAC[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate
SMILESC=CC[C@]1(C)[C@H](C)[C@@H](OC(C)=O)C(=O)[C@]2(C)C(C)=CCC[C@H]21
InChIInChI=1S/C19H28O3/c1-7-11-18(5)13(3)16(22-14(4)20)17(21)19(6)12(2)9-8-10-15(18)19/h7,9,13,15-16H,1,8,10-11H2,2-6H3/t13-,15+,16-,18-,19-/m1/s1
InChIKeyKXWYGBKLAKRWNN-MWMOWRLXSA-N
MW304.43 g/mol
LogP4.08
Rot. Bonds3

About [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate

[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate (PubChem CID 11001207) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate
PubChem CID11001207
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate
SMILESC=CC[C@]1(C)[C@H](C)[C@@H](OC(C)=O)C(=O)[C@]2(C)C(C)=CCC[C@H]21
InChIInChI=1S/C19H28O3/c1-7-11-18(5)13(3)16(22-14(4)20)17(21)19(6)12(2)9-8-10-15(18)19/h7,9,13,15-16H,1,8,10-11H2,2-6H3/t13-,15+,16-,18-,19-/m1/s1
InChIKeyKXWYGBKLAKRWNN-MWMOWRLXSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate 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

Sinulodurin B
CID 25016151
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
CID 155586
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 137659608
Cespitulactone A Monoacetate
CID 44410615
Aylthonic Acid
CID 44419675
Acremeremophilane H
CID 132520161
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 45100731
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
CID 102400871
6-Ketostearoyldrim
CID 139588267

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate (CID 11001207) is [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate is C=CC[C@]1(C)[C@H](C)[C@@H](OC(C)=O)C(=O)[C@]2(C)C(C)=CCC[C@H]21.
What is the InChIKey of [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is KXWYGBKLAKRWNN-MWMOWRLXSA-N. The full InChI is InChI=1S/C19H28O3/c1-7-11-18(5)13(3)16(22-14(4)20)17(21)19(6)12(2)9-8-10-15(18)19/h7,9,13,15-16H,1,8,10-11H2,2-6H3/t13-,15+,16-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate?
[(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 304.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 11001207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).