methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate

C20H28O3 — CID 137436348

IUPACmethyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(C)CC2CC(C)(CO)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C20H28O3/c1-18(14-21)9-15-10-19(2,17(22)23-3)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15,21H,9-14H2,1-3H3
InChIKeyBEAHRAPGCPAMMW-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.70
Rot. Bonds3

About methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate

methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 137436348) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID137436348
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(C)CC2CC(C)(CO)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C20H28O3/c1-18(14-21)9-15-10-19(2,17(22)23-3)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15,21H,9-14H2,1-3H3
InChIKeyBEAHRAPGCPAMMW-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525987
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
(7S)-N-cyclohexyl-7-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519787
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519816
(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519870
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525473
methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 130269040
methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
CID 138319906
methyl 6-(2-hydroxyethyl)-3-phenyladamantane-1-carboxylate
CID 171762434
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972

Frequently Asked Questions

What is the IUPAC name of methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate (CID 137436348) is methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1(C)CC2CC(C)(CO)CC(c3ccccc3)(C2)C1.
What is the InChIKey of methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is BEAHRAPGCPAMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-18(14-21)9-15-10-19(2,17(22)23-3)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15,21H,9-14H2,1-3H3.
What are the key properties of methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate?
methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 137436348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).