methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate

C14H18O3 — CID 134966011

IUPACmethyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O3/c1-9-8-14(3,12(16)17-4)13(2)6-5-10(15)7-11(9)13/h5-6,11H,1,7-8H2,2-4H3/t11-,13-,14-/m0/s1
InChIKeyPSTCEGANXXTQPQ-UBHSHLNASA-N
MW234.29 g/mol
LogP2.28
Rot. Bonds1

About methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate

methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate (PubChem CID 134966011) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
PubChem CID134966011
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O3/c1-9-8-14(3,12(16)17-4)13(2)6-5-10(15)7-11(9)13/h5-6,11H,1,7-8H2,2-4H3/t11-,13-,14-/m0/s1
InChIKeyPSTCEGANXXTQPQ-UBHSHLNASA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate with MolForge

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Related Compounds

(16alpha)-21-(Acetyloxy)-16-methyl-pregna-1,4,9(11)-triene-3,20-dione
CID 70565722
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
8-Acetoxy-4-acoren-3-one
CID 85288994
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
Dehydroherbadysinolide
CID 15884891
2-Acetoxyacorenone
CID 10850234
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
11,12-Didehydrospironostoic acid
CID 168010313
Spironostoic acid
CID 168010361
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
CID 127038555

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate?
The IUPAC name of methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate (CID 134966011) is methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate is C=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate?
The InChIKey is PSTCEGANXXTQPQ-UBHSHLNASA-N. The full InChI is InChI=1S/C14H18O3/c1-9-8-14(3,12(16)17-4)13(2)6-5-10(15)7-11(9)13/h5-6,11H,1,7-8H2,2-4H3/t11-,13-,14-/m0/s1.
What are the key properties of methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate?
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate is sourced from PubChem (CID 134966011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).