6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid

C28H28O4 — CID 57198277

IUPAC6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC12CC3CC(C1)CC(COc1cccc(-c4ccc5cc(C(=O)O)ccc5c4)c1)(C3)O2
InChIInChI=1S/C28H28O4/c1-27-13-18-9-19(14-27)16-28(15-18,32-27)17-31-25-4-2-3-20(12-25)21-5-6-23-11-24(26(29)30)8-7-22(23)10-21/h2-8,10-12,18-19H,9,13-17H2,1H3,(H,29,30)
InChIKeyAGIWXUAMEGJPMT-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.32
Rot. Bonds5

About 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid

6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid (PubChem CID 57198277) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid
PubChem CID57198277
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC12CC3CC(C1)CC(COc1cccc(-c4ccc5cc(C(=O)O)ccc5c4)c1)(C3)O2
InChIInChI=1S/C28H28O4/c1-27-13-18-9-19(14-27)16-28(15-18,32-27)17-31-25-4-2-3-20(12-25)21-5-6-23-11-24(26(29)30)8-7-22(23)10-21/h2-8,10-12,18-19H,9,13-17H2,1H3,(H,29,30)
InChIKeyAGIWXUAMEGJPMT-UHFFFAOYSA-N
XLogP6.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid (CID 57198277) is 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid is CC12CC3CC(C1)CC(COc1cccc(-c4ccc5cc(C(=O)O)ccc5c4)c1)(C3)O2.
What is the InChIKey of 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is AGIWXUAMEGJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-27-13-18-9-19(14-27)16-28(15-18,32-27)17-31-25-4-2-3-20(12-25)21-5-6-23-11-24(26(29)30)8-7-22(23)10-21/h2-8,10-12,18-19H,9,13-17H2,1H3,(H,29,30).
What are the key properties of 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid?
6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-methyl-2-oxatricyclo[3.3.1.13,7]decan-1-yl)methoxy]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 57198277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).