dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

C14H20O5 — CID 132567590

IUPACdimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C14H20O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyKSBRXQRRIZOVSY-ATZCPNFKSA-N
MW268.31 g/mol
LogP1.34
Rot. Bonds2

About dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (PubChem CID 132567590) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
PubChem CID132567590
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C14H20O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyKSBRXQRRIZOVSY-ATZCPNFKSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate with MolForge

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Related Compounds

Dimethyl (3-oxo-2-pentylcyclopentyl)malonate
CID 103546
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 101027
Methyl 2-oxo-1,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylate
CID 359513
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
Methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 13446756
1,1,3-Cyclopentanetricarboxylic acid, 5-hexyl-4-oxo-, 1,1,3-trimethyl ester
CID 3085966
methyl 3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-1-carboxylate
CID 301474
Methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
dimethyl 2-((1S,2R)-3-oxo-2-pentylcyclopentyl)malonate
CID 7060951
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxocyclohexyl)-, ethyl ester
CID 10467380

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (CID 132567590) is dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C)[C@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is KSBRXQRRIZOVSY-ATZCPNFKSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m0/s1.
What are the key properties of dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 132567590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).