[(2S,3R,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 11130518

IUPAC[(2S,3R,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]2CCC=C(C)[C@@]2(C)C(=O)[C@@H](OC(C)=O)[C@@H]1C
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+/m0/s1
InChIKeyKXWYGBKLAKRWNN-MUMMTRGTSA-N
MW304.43 g/mol
LogP4.08
Rot. Bonds3

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

[(2S,3R,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 11130518) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(2S,3R,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[(2S,3R,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 CID11130518
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(2S,3R,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]2CCC=C(C)[C@@]2(C)C(=O)[C@@H](OC(C)=O)[C@@H]1C
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+/m0/s1
InChIKeyKXWYGBKLAKRWNN-MUMMTRGTSA-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 [(2S,3R,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

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Related Compounds

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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
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CID 155586
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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,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 [(2S,3R,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 11130518) is [(2S,3R,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 [(2S,3R,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 [(2S,3R,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]2CCC=C(C)[C@@]2(C)C(=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,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-MUMMTRGTSA-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+/m0/s1.
What are the key properties of [(2S,3R,4S,4aS,8aS)-3,4,8,8a-tetramethyl-1-oxo-4-prop-2-enyl-3,4a,5,6-tetrahydro-2H-naphthalen-2-yl] acetate?
[(2S,3R,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 [(2S,3R,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 11130518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).