3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene

C33H34O2 — CID 174744399

IUPAC3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC1CC(C)(C)CC(c2cccc(O)c2)(c2cccc(O)c2)C1.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C21H26O2.C12H8/c1-15-12-20(2,3)14-21(13-15,16-6-4-8-18(22)10-16)17-7-5-9-19(23)11-17;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h4-11,15,22-23H,12-14H2,1-3H3;1-8H
InChIKeyHEPREHFVAJMPTP-UHFFFAOYSA-N
MW462.63 g/mol
LogP8.56
Rot. Bonds3

About 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene

3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 174744399) has the molecular formula C33H34O2 and a molecular weight of 462.63 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID174744399
Molecular FormulaC33H34O2
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Name3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESCC1CC(C)(C)CC(c2cccc(O)c2)(c2cccc(O)c2)C1.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C21H26O2.C12H8/c1-15-12-20(2,3)14-21(13-15,16-6-4-8-18(22)10-16)17-7-5-9-19(23)11-17;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h4-11,15,22-23H,12-14H2,1-3H3;1-8H
InChIKeyHEPREHFVAJMPTP-UHFFFAOYSA-N
XLogP8.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene (CID 174744399) is 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene is CC1CC(C)(C)CC(c2cccc(O)c2)(c2cccc(O)c2)C1.c1ccc(-c2cc3ccc2-3)cc1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is HEPREHFVAJMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C12H8/c1-15-12-20(2,3)14-21(13-15,16-6-4-8-18(22)10-16)17-7-5-9-19(23)11-17;1-2-4-9(5-3-1)12-8-10-6-7-11(10)12/h4-11,15,22-23H,12-14H2,1-3H3;1-8H.
What are the key properties of 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene?
3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 462.63 g/mol, XLogP of 8.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol;2-phenylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 174744399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).