6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid

C29H28O3 — CID 70879924

IUPAC6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC7CC(C4)C7(C6)C5)c3)ccc2c1
InChIInChI=1S/C29H28O3/c30-15-23-6-4-21(19-1-2-20-9-22(27(31)32)5-3-18(20)8-19)10-26(23)28-12-17-7-24-11-25(14-28)29(24,13-17)16-28/h1-6,8-10,17,24-25,30H,7,11-16H2,(H,31,32)
InChIKeyVHMXWMWELUODTN-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.17
Rot. Bonds4

About 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid

6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 70879924) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID70879924
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC7CC(C4)C7(C6)C5)c3)ccc2c1
InChIInChI=1S/C29H28O3/c30-15-23-6-4-21(19-1-2-20-9-22(27(31)32)5-3-18(20)8-19)10-26(23)28-12-17-7-24-11-25(14-28)29(24,13-17)16-28/h1-6,8-10,17,24-25,30H,7,11-16H2,(H,31,32)
InChIKeyVHMXWMWELUODTN-UHFFFAOYSA-N
XLogP6.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
CID 57093909
6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
CID 59999355
6-[7-(3-ethyl-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
CID 142079898
CID 66755533
CID 66755533
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
CID 21217839
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
[6-[4-(hydroxymethyl)-3-(1-tricyclo[5.3.1.04,9]undecanyl)phenyl]naphthalen-2-yl]boronic acid
CID 143422751
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 57163000
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
CID 10342802
3-(1-adamantyl)-4-butylbenzoic acid
CID 14852537

Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid (CID 70879924) is 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC7CC(C4)C7(C6)C5)c3)ccc2c1.
What is the InChIKey of 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is VHMXWMWELUODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O3/c30-15-23-6-4-21(19-1-2-20-9-22(27(31)32)5-3-18(20)8-19)10-26(23)28-12-17-7-24-11-25(14-28)29(24,13-17)16-28/h1-6,8-10,17,24-25,30H,7,11-16H2,(H,31,32).
What are the key properties of 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid?
6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)-3-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 70879924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).