3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one

C30H40N2O4 — CID 130348922

IUPAC3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one
SMILESCc1cnc(C(=O)CCc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H40N2O4/c1-20-17-31-27(32-20)26(35)7-6-21-4-5-23(14-25(21)22-8-10-28(2,3)11-9-22)24-15-29(18-33)12-13-30(16-24,19-34)36-29/h4-5,8,14,17,24,33-34H,6-7,9-13,15-16,18-19H2,1-3H3,(H,31,32)/t24?,29-,30+
InChIKeyAANZEBOKBQXPOT-ZXLOHBOPSA-N
MW492.66 g/mol
LogP5.28
Rot. Bonds8

About 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one

3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one (PubChem CID 130348922) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one
PubChem CID130348922
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one
SMILESCc1cnc(C(=O)CCc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C30H40N2O4/c1-20-17-31-27(32-20)26(35)7-6-21-4-5-23(14-25(21)22-8-10-28(2,3)11-9-22)24-15-29(18-33)12-13-30(16-24,19-34)36-29/h4-5,8,14,17,24,33-34H,6-7,9-13,15-16,18-19H2,1-3H3,(H,31,32)/t24?,29-,30+
InChIKeyAANZEBOKBQXPOT-ZXLOHBOPSA-N
XLogP5.28
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one (CID 130348922) is 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one is Cc1cnc(C(=O)CCc2ccc(C3C[C@]4(CO)CC[C@](CO)(C3)O4)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one?
The InChIKey is AANZEBOKBQXPOT-ZXLOHBOPSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-20-17-31-27(32-20)26(35)7-6-21-4-5-23(14-25(21)22-8-10-28(2,3)11-9-22)24-15-29(18-33)12-13-30(16-24,19-34)36-29/h4-5,8,14,17,24,33-34H,6-7,9-13,15-16,18-19H2,1-3H3,(H,31,32)/t24?,29-,30+.
What are the key properties of 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one?
3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one has a molecular weight of 492.66 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 130348922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).