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

C17H26F2O2 — CID 134969873

IUPACmethyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESC=C(C(F)F)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12
InChIInChI=1S/C17H26F2O2/c1-10(14(18)19)12-6-7-17(15(20)21-5)9-8-16(3,4)11(2)13(12)17/h11-14H,1,6-9H2,2-5H3/t11?,12-,13?,17?/m0/s1
InChIKeyCZFLZEUKJHGFAD-VUOPQECKSA-N
MW300.39 g/mol
LogP4.45
Rot. Bonds3

About 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

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 (PubChem CID 134969873) has the molecular formula C17H26F2O2 and a molecular weight of 300.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID134969873
Molecular FormulaC17H26F2O2
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namemethyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESC=C(C(F)F)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12
InChIInChI=1S/C17H26F2O2/c1-10(14(18)19)12-6-7-17(15(20)21-5)9-8-16(3,4)11(2)13(12)17/h11-14H,1,6-9H2,2-5H3/t11?,12-,13?,17?/m0/s1
InChIKeyCZFLZEUKJHGFAD-VUOPQECKSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-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
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
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 (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-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
methyl 3-[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 73821080
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate
CID 117626026
methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118697124
Methyl 4-(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2,2-difluoropentanoate
CID 123297805
methyl 4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2,2-difluorobutanoate
CID 137551233
methyl (4R)-4-[(8S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate
CID 156371234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(F)F)[C@@H]1CCC2(C(=O)OC)CCC(C)(C)C(C)C12.
What is the InChIKey of 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?
The InChIKey is CZFLZEUKJHGFAD-VUOPQECKSA-N. The full InChI is InChI=1S/C17H26F2O2/c1-10(14(18)19)12-6-7-17(15(20)21-5)9-8-16(3,4)11(2)13(12)17/h11-14H,1,6-9H2,2-5H3/t11?,12-,13?,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 300.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 134969873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).