6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid

C33H36O5 — CID 57163000

IUPAC6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC1(C)OC[C@@H](COc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc2C23CC4CC(CC(C4)C2)C3)O1
InChIInChI=1S/C33H36O5/c1-32(2)37-19-28(38-32)18-36-30-8-7-26(24-3-4-25-13-27(31(34)35)6-5-23(25)12-24)14-29(30)33-15-20-9-21(16-33)11-22(10-20)17-33/h3-8,12-14,20-22,28H,9-11,15-19H2,1-2H3,(H,34,35)/t20?,21?,22?,28-,33?/m1/s1
InChIKeyMYPWNSITTIPQMP-JIXYGXIESA-N
MW512.65 g/mol
LogP7.20
Rot. Bonds6

About 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid

6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (PubChem CID 57163000) has the molecular formula C33H36O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
PubChem CID57163000
Molecular FormulaC33H36O5
Molecular Weight512.65 g/mol
Exact Mass512.26
IUPAC Name6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
SMILESCC1(C)OC[C@@H](COc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc2C23CC4CC(CC(C4)C2)C3)O1
InChIInChI=1S/C33H36O5/c1-32(2)37-19-28(38-32)18-36-30-8-7-26(24-3-4-25-13-27(31(34)35)6-5-23(25)12-24)14-29(30)33-15-20-9-21(16-33)11-22(10-20)17-33/h3-8,12-14,20-22,28H,9-11,15-19H2,1-2H3,(H,34,35)/t20?,21?,22?,28-,33?/m1/s1
InChIKeyMYPWNSITTIPQMP-JIXYGXIESA-N
XLogP7.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid (CID 57163000) is 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is CC1(C)OC[C@@H](COc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc2C23CC4CC(CC(C4)C2)C3)O1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
The InChIKey is MYPWNSITTIPQMP-JIXYGXIESA-N. The full InChI is InChI=1S/C33H36O5/c1-32(2)37-19-28(38-32)18-36-30-8-7-26(24-3-4-25-13-27(31(34)35)6-5-23(25)12-24)14-29(30)33-15-20-9-21(16-33)11-22(10-20)17-33/h3-8,12-14,20-22,28H,9-11,15-19H2,1-2H3,(H,34,35)/t20?,21?,22?,28-,33?/m1/s1.
What are the key properties of 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 57163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).