3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol

C33H46O — CID 162937250

IUPAC3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol
SMILESCC(C)CCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1
InChIInChI=1S/C33H46O/c1-24(2)14-15-29-11-5-6-12-30(29)19-28-18-27(21-32(34)22-28)17-26-10-7-13-31(20-26)33(4)16-8-9-25(3)23-33/h5-6,8,11-12,16,18,21-22,24-26,31,34H,7,9-10,13-15,17,19-20,23H2,1-4H3/t25-,26+,31-,33-/m0/s1
InChIKeyDREGGGCADZQCPY-AOHYXGPVSA-N
MW458.73 g/mol
LogP8.91
Rot. Bonds8

About 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol

3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol (PubChem CID 162937250) has the molecular formula C33H46O and a molecular weight of 458.73 g/mol. Its IUPAC name is 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol
PubChem CID162937250
Molecular FormulaC33H46O
Molecular Weight458.73 g/mol
Exact Mass458.35
IUPAC Name3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol
SMILESCC(C)CCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1
InChIInChI=1S/C33H46O/c1-24(2)14-15-29-11-5-6-12-30(29)19-28-18-27(21-32(34)22-28)17-26-10-7-13-31(20-26)33(4)16-8-9-25(3)23-33/h5-6,8,11-12,16,18,21-22,24-26,31,34H,7,9-10,13-15,17,19-20,23H2,1-4H3/t25-,26+,31-,33-/m0/s1
InChIKeyDREGGGCADZQCPY-AOHYXGPVSA-N
XLogP8.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol?
The IUPAC name of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol (CID 162937250) is 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol.
What is the SMILES notation for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol?
The canonical SMILES for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol is CC(C)CCc1ccccc1Cc1cc(O)cc(C[C@H]2CCC[C@H]([C@@]3(C)C=CC[C@H](C)C3)C2)c1.
What is the InChIKey of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol?
The InChIKey is DREGGGCADZQCPY-AOHYXGPVSA-N. The full InChI is InChI=1S/C33H46O/c1-24(2)14-15-29-11-5-6-12-30(29)19-28-18-27(21-32(34)22-28)17-26-10-7-13-31(20-26)33(4)16-8-9-25(3)23-33/h5-6,8,11-12,16,18,21-22,24-26,31,34H,7,9-10,13-15,17,19-20,23H2,1-4H3/t25-,26+,31-,33-/m0/s1.
What are the key properties of 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol?
3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol has a molecular weight of 458.73 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[[2-(3-methylbutyl)phenyl]methyl]phenol is sourced from PubChem (CID 162937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).