2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol

C29H32O2 — CID 155521407

IUPAC2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol
SMILESCC12CC3CC(C)(C1)CC(c1cc(-c4ccc5cc(CO)ccc5c4)ccc1O)(C3)C2
InChIInChI=1S/C29H32O2/c1-27-12-20-13-28(2,16-27)18-29(14-20,17-27)25-11-24(7-8-26(25)31)23-6-5-21-9-19(15-30)3-4-22(21)10-23/h3-11,20,30-31H,12-18H2,1-2H3
InChIKeyYXNARYBBLFNDJA-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.95
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol

2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol (PubChem CID 155521407) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol
PubChem CID155521407
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol
SMILESCC12CC3CC(C)(C1)CC(c1cc(-c4ccc5cc(CO)ccc5c4)ccc1O)(C3)C2
InChIInChI=1S/C29H32O2/c1-27-12-20-13-28(2,16-27)18-29(14-20,17-27)25-11-24(7-8-26(25)31)23-6-5-21-9-19(15-30)3-4-22(21)10-23/h3-11,20,30-31H,12-18H2,1-2H3
InChIKeyYXNARYBBLFNDJA-UHFFFAOYSA-N
XLogP6.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol (CID 155521407) is 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol is CC12CC3CC(C)(C1)CC(c1cc(-c4ccc5cc(CO)ccc5c4)ccc1O)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol?
The InChIKey is YXNARYBBLFNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2/c1-27-12-20-13-28(2,16-27)18-29(14-20,17-27)25-11-24(7-8-26(25)31)23-6-5-21-9-19(15-30)3-4-22(21)10-23/h3-11,20,30-31H,12-18H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol?
2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol has a molecular weight of 412.57 g/mol, XLogP of 6.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-4-[6-(hydroxymethyl)naphthalen-2-yl]phenol is sourced from PubChem (CID 155521407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).