[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol

C50H76O6 — CID 67207087

IUPAC[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1.CCCCCc1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O3.C23H34O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5;1-6-7-8-9-16-12-19(25-4)21(20(13-16)26-5)18-14-17-10-11-23(18,15-24)22(17,2)3/h15-17,19,28H,8-14,18H2,1-7H3;12-14,17,24H,6-11,15H2,1-5H3
InChIKeyUNSJNGVNBOGZBP-UHFFFAOYSA-N
MW773.15 g/mol
LogP12.01
Rot. Bonds18

About [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol

[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol (PubChem CID 67207087) has the molecular formula C50H76O6 and a molecular weight of 773.15 g/mol. Its IUPAC name is [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
PubChem CID67207087
Molecular FormulaC50H76O6
Molecular Weight773.15 g/mol
Exact Mass772.56
IUPAC Name[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol
SMILESCCCCCCC(C)(C)c1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1.CCCCCc1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1
InChIInChI=1S/C27H42O3.C23H34O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5;1-6-7-8-9-16-12-19(25-4)21(20(13-16)26-5)18-14-17-10-11-23(18,15-24)22(17,2)3/h15-17,19,28H,8-14,18H2,1-7H3;12-14,17,24H,6-11,15H2,1-5H3
InChIKeyUNSJNGVNBOGZBP-UHFFFAOYSA-N
XLogP12.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol with MolForge

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Related Compounds

methyl (1R,4S)-2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 67207079
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
[(2S,6S)-5-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-1-methyl-3-tricyclo[4.1.0.02,7]hept-3-enyl]methanol
CID 143568824
[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863
[(5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol;fluoroform
CID 176561114
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
CID 66937893
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
2,6-dimethoxy-4-pentylphenol
CID 22625510
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The IUPAC name of [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol (CID 67207087) is [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol.
What is the SMILES notation for [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The canonical SMILES for [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol is CCCCCCC(C)(C)c1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1.CCCCCc1cc(OC)c(C2=CC3CCC2(CO)C3(C)C)c(OC)c1.
What is the InChIKey of [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
The InChIKey is UNSJNGVNBOGZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3.C23H34O3/c1-8-9-10-11-13-25(2,3)20-16-22(29-6)24(23(17-20)30-7)21-15-19-12-14-27(21,18-28)26(19,4)5;1-6-7-8-9-16-12-19(25-4)21(20(13-16)26-5)18-14-17-10-11-23(18,15-24)22(17,2)3/h15-17,19,28H,8-14,18H2,1-7H3;12-14,17,24H,6-11,15H2,1-5H3.
What are the key properties of [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol?
[2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol has a molecular weight of 773.15 g/mol, XLogP of 12.01, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol;[2-(2,6-dimethoxy-4-pentylphenyl)-7,7-dimethyl-1-bicyclo[2.2.1]hept-2-enyl]methanol is sourced from PubChem (CID 67207087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).