4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

C27H40O2 — CID 142768919

IUPAC4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESCC1(C)C2CCC1(C)C(c1cc(CO)cc(C3CC4CCC3(C)C4(C)C)c1O)C2
InChIInChI=1S/C27H40O2/c1-24(2)17-7-9-26(24,5)21(13-17)19-11-16(15-28)12-20(23(19)29)22-14-18-8-10-27(22,6)25(18,3)4/h11-12,17-18,21-22,28-29H,7-10,13-15H2,1-6H3
InChIKeyKMWFEZIKAYKFNP-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.74
Rot. Bonds3

About 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol

4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (PubChem CID 142768919) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
PubChem CID142768919
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
SMILESCC1(C)C2CCC1(C)C(c1cc(CO)cc(C3CC4CCC3(C)C4(C)C)c1O)C2
InChIInChI=1S/C27H40O2/c1-24(2)17-7-9-26(24,5)21(13-17)19-11-16(15-28)12-20(23(19)29)22-14-18-8-10-27(22,6)25(18,3)4/h11-12,17-18,21-22,28-29H,7-10,13-15H2,1-6H3
InChIKeyKMWFEZIKAYKFNP-UHFFFAOYSA-N
XLogP6.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-hydroxy-3-methyl-5-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 66574063
2-[(dimethylamino)methyl]-4-methyl-6-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
CID 142766092
2-methoxy-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 3035148
4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 137175881
2,6-dichloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenol
CID 107679442
5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 90384577
4-methyl-2-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenol
CID 63427518
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
CID 103953120
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
CID 155630645
2-methoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 21119678
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
CID 6572867
5-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 90384470

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The IUPAC name of 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol (CID 142768919) is 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol.
What is the SMILES notation for 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The canonical SMILES for 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is CC1(C)C2CCC1(C)C(c1cc(CO)cc(C3CC4CCC3(C)C4(C)C)c1O)C2.
What is the InChIKey of 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
The InChIKey is KMWFEZIKAYKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-24(2)17-7-9-26(24,5)21(13-17)19-11-16(15-28)12-20(23(19)29)22-14-18-8-10-27(22,6)25(18,3)4/h11-12,17-18,21-22,28-29H,7-10,13-15H2,1-6H3.
What are the key properties of 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol?
4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol has a molecular weight of 396.62 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol is sourced from PubChem (CID 142768919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).