methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

C19H28O4 — CID 10936114

IUPACmethyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESC=C(C)[C@@H]1CC2=CC(=O)C(C(C)(O)C(=O)OC)C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C19H28O4/c1-11(2)13-7-12(3)18(4)10-15(16(20)9-14(18)8-13)19(5,22)17(21)23-6/h9,12-13,15,22H,1,7-8,10H2,2-6H3/t12-,13-,15?,18+,19?/m0/s1
InChIKeyDAQQJVVVAVXVBM-VVDJSLJPSA-N
MW320.43 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate

methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 10936114) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
PubChem CID10936114
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESC=C(C)[C@@H]1CC2=CC(=O)C(C(C)(O)C(=O)OC)C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C19H28O4/c1-11(2)13-7-12(3)18(4)10-15(16(20)9-14(18)8-13)19(5,22)17(21)23-6/h9,12-13,15,22H,1,7-8,10H2,2-6H3/t12-,13-,15?,18+,19?/m0/s1
InChIKeyDAQQJVVVAVXVBM-VVDJSLJPSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate 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

(3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520159
(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 155543118
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
CID 162816120
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
methyl 1,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
CID 73223651
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
CID 135071651
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (CID 10936114) is methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is C=C(C)[C@@H]1CC2=CC(=O)C(C(C)(O)C(=O)OC)C[C@]2(C)[C@@H](C)C1.
What is the InChIKey of methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is DAQQJVVVAVXVBM-VVDJSLJPSA-N. The full InChI is InChI=1S/C19H28O4/c1-11(2)13-7-12(3)18(4)10-15(16(20)9-14(18)8-13)19(5,22)17(21)23-6/h9,12-13,15,22H,1,7-8,10H2,2-6H3/t12-,13-,15?,18+,19?/m0/s1.
What are the key properties of methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 320.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 10936114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).