2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol

C18H24O2 — CID 11097689

IUPAC2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol
SMILESCC(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)c1ccccc1O
InChIInChI=1S/C18H24O2/c1-17(2)13-9-8-12(15(17)10-13)11-18(3,20)14-6-4-5-7-16(14)19/h4-8,13,15,19-20H,9-11H2,1-3H3/t13-,15-,18?/m0/s1
InChIKeyNCOYZFOAKAXXBP-SUAWAIIZSA-N
MW272.39 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol

2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol (PubChem CID 11097689) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol.

Molecular Properties

Compound Name2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol
PubChem CID11097689
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol
SMILESCC(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)c1ccccc1O
InChIInChI=1S/C18H24O2/c1-17(2)13-9-8-12(15(17)10-13)11-18(3,20)14-6-4-5-7-16(14)19/h4-8,13,15,19-20H,9-11H2,1-3H3/t13-,15-,18?/m0/s1
InChIKeyNCOYZFOAKAXXBP-SUAWAIIZSA-N
XLogP3.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol?
The IUPAC name of 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol (CID 11097689) is 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol.
What is the SMILES notation for 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol?
The canonical SMILES for 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol is CC(O)(CC1=CC[C@H]2C[C@@H]1C2(C)C)c1ccccc1O.
What is the InChIKey of 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol?
The InChIKey is NCOYZFOAKAXXBP-SUAWAIIZSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)13-9-8-12(15(17)10-13)11-18(3,20)14-6-4-5-7-16(14)19/h4-8,13,15,19-20H,9-11H2,1-3H3/t13-,15-,18?/m0/s1.
What are the key properties of 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol?
2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol has a molecular weight of 272.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-hydroxypropan-2-yl]phenol is sourced from PubChem (CID 11097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).