methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate

C16H22O3 — CID 162852769

IUPACmethyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
SMILESC=C1CC=C[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3)9-14(17)12(8-13(10)16)11(2)15(18)19-4/h5,7,11-13H,1,6,8-9H2,2-4H3/t11-,12-,13+,16-/m1/s1
InChIKeyNKPYISZRMBVPTN-NFFDBFGFSA-N
MW262.35 g/mol
LogP2.91
Rot. Bonds2

About methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate

methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate (PubChem CID 162852769) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
PubChem CID162852769
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
SMILESC=C1CC=C[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3)9-14(17)12(8-13(10)16)11(2)15(18)19-4/h5,7,11-13H,1,6,8-9H2,2-4H3/t11-,12-,13+,16-/m1/s1
InChIKeyNKPYISZRMBVPTN-NFFDBFGFSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate (CID 162852769) is methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate is C=C1CC=C[C@]2(C)CC(=O)[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12.
What is the InChIKey of methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The InChIKey is NKPYISZRMBVPTN-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-6-5-7-16(3)9-14(17)12(8-13(10)16)11(2)15(18)19-4/h5,7,11-13H,1,6,8-9H2,2-4H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate has a molecular weight of 262.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 162852769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).