dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate

C16H26O4 — CID 177394180

IUPACdimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
SMILESCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H26O4/c1-4-7-11-10-16(14(17)19-2,15(18)20-3)13-9-6-5-8-12(11)13/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyYUZRFLFOEIERGF-YNEHKIRRSA-N
MW282.38 g/mol
LogP2.95
Rot. Bonds4

About dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate

dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate (PubChem CID 177394180) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
PubChem CID177394180
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
SMILESCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H26O4/c1-4-7-11-10-16(14(17)19-2,15(18)20-3)13-9-6-5-8-12(11)13/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyYUZRFLFOEIERGF-YNEHKIRRSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 10572379
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596
(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione
CID 134946542
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
dimethyl (3aR,6S,6aR)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 101176900
1-methoxy-3-[(1S,2R)-2-propylcyclohexyl]urea
CID 97027382
(2-propylcyclohexyl) propanoate
CID 101311520
dimethyl 2,3-diethyl-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 11440439
cis-(1S,2R)-1,2-dipropylcyclohexane
CID 143217114
methyl 3-hydroxy-1-propylcyclopentane-1-carboxylate
CID 67858041
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
CID 86587087
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate (CID 177394180) is dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate is CCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H]2CCCC[C@H]12.
What is the InChIKey of dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
The InChIKey is YUZRFLFOEIERGF-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-7-11-10-16(14(17)19-2,15(18)20-3)13-9-6-5-8-12(11)13/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate?
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 177394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).