methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate

C16H25FO2 — CID 134853725

IUPACmethyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
SMILESC=C(CF)[C@@H]1CCC2(C(=O)OC)CCC(C)C(C)C12
InChIInChI=1S/C16H25FO2/c1-10-5-7-16(15(18)19-4)8-6-13(11(2)9-17)14(16)12(10)3/h10,12-14H,2,5-9H2,1,3-4H3/t10?,12?,13-,14?,16?/m0/s1
InChIKeyYHGQDVMERFOYGW-HYKREUMHSA-N
MW268.37 g/mol
LogP3.76
Rot. Bonds3

About methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate

methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate (PubChem CID 134853725) has the molecular formula C16H25FO2 and a molecular weight of 268.37 g/mol. Its IUPAC name is methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
PubChem CID134853725
Molecular FormulaC16H25FO2
Molecular Weight268.37 g/mol
Exact Mass268.18
IUPAC Namemethyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
SMILESC=C(CF)[C@@H]1CCC2(C(=O)OC)CCC(C)C(C)C12
InChIInChI=1S/C16H25FO2/c1-10-5-7-16(15(18)19-4)8-6-13(11(2)9-17)14(16)12(10)3/h10,12-14H,2,5-9H2,1,3-4H3/t10?,12?,13-,14?,16?/m0/s1
InChIKeyYHGQDVMERFOYGW-HYKREUMHSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 15786254
methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 44559552
methyl (2R)-2-[(3R,3aR,5aS,6R,7R,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
CID 145949525
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 162663238
methyl 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909070
methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909071
methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
CID 162983805
methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 163001545
methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134969873
methyl 3-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]propanoate
CID 46862704

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate?
The IUPAC name of methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate (CID 134853725) is methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate?
The canonical SMILES for methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate is C=C(CF)[C@@H]1CCC2(C(=O)OC)CCC(C)C(C)C12.
What is the InChIKey of methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate?
The InChIKey is YHGQDVMERFOYGW-HYKREUMHSA-N. The full InChI is InChI=1S/C16H25FO2/c1-10-5-7-16(15(18)19-4)8-6-13(11(2)9-17)14(16)12(10)3/h10,12-14H,2,5-9H2,1,3-4H3/t10?,12?,13-,14?,16?/m0/s1.
What are the key properties of methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate?
methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate has a molecular weight of 268.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate is sourced from PubChem (CID 134853725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).