methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate

C17H26O2 — CID 135013109

IUPACmethyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
SMILESCCC[C@H]1[C@@H]2C=C[C@@H]3CCC[C@H]3[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C17H26O2/c1-3-5-13-14-9-8-11-6-4-7-12(11)15(14)10-16(13)17(18)19-2/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyMXICANABRRNFNW-PLZKBRGSSA-N
MW262.39 g/mol
LogP3.81
Rot. Bonds3

About methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate

methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate (PubChem CID 135013109) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
PubChem CID135013109
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namemethyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
SMILESCCC[C@H]1[C@@H]2C=C[C@@H]3CCC[C@H]3[C@@H]2C[C@H]1C(=O)OC
InChIInChI=1S/C17H26O2/c1-3-5-13-14-9-8-11-6-4-7-12(11)15(14)10-16(13)17(18)19-2/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1
InChIKeyMXICANABRRNFNW-PLZKBRGSSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate with MolForge

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Dimethyl carbate
CID 10921747
Dimethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 38295
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1-methylcyclopentyl ester
CID 21960938
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate (CID 135013109) is methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate is CCC[C@H]1[C@@H]2C=C[C@@H]3CCC[C@H]3[C@@H]2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
The InChIKey is MXICANABRRNFNW-PLZKBRGSSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-13-14-9-8-11-6-4-7-12(11)15(14)10-16(13)17(18)19-2/h8-9,11-16H,3-7,10H2,1-2H3/t11-,12+,13-,14-,15-,16+/m0/s1.
What are the key properties of methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate?
methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate is sourced from PubChem (CID 135013109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).