methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate

C12H18O3 — CID 14113173

IUPACmethyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CC2=C1CCC2
InChIInChI=1S/C12H18O3/c1-14-9-6-8-4-3-5-10(8)11(7-9)12(13)15-2/h9,11H,3-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyDOIKMZNMOZPARX-GXSJLCMTSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate

methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate (PubChem CID 14113173) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
PubChem CID14113173
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CC2=C1CCC2
InChIInChI=1S/C12H18O3/c1-14-9-6-8-4-3-5-10(8)11(7-9)12(13)15-2/h9,11H,3-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyDOIKMZNMOZPARX-GXSJLCMTSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate with MolForge

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Related Compounds

Cnidilide
CID 160710
methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
CID 14113158
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
(3S,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164544
(3R,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164545
(3S,3aR,7aS)-5-ethyl-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134979523
(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980722
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856
Dihydro-5-[[4-(1-methylethyl)-1-cyclohexen-1-YL]methyl]furan-2(3H)-one
CID 3023978
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, ethyl ester
CID 595967
(3aR,7aS)-5-methyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 11019054
(3aR,8S,8bS)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11052483

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate (CID 14113173) is methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CC2=C1CCC2.
What is the InChIKey of methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate?
The InChIKey is DOIKMZNMOZPARX-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-9-6-8-4-3-5-10(8)11(7-9)12(13)15-2/h9,11H,3-7H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate?
methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 14113173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).