6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid

C30H30O3 — CID 57093909

IUPAC6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CC4CO4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H30O3/c31-29(32)26-6-4-21-10-22(1-2-23(21)11-26)24-3-5-25(12-27-17-33-27)28(13-24)30-14-18-7-19(15-30)9-20(8-18)16-30/h1-6,10-11,13,18-20,27H,7-9,12,14-17H2,(H,31,32)
InChIKeyVOUIXVFFBBKHLV-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.61
Rot. Bonds5

About 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid

6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 57093909) has the molecular formula C30H30O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID57093909
Molecular FormulaC30H30O3
Molecular Weight438.57 g/mol
Exact Mass438.22
IUPAC Name6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(CC4CO4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H30O3/c31-29(32)26-6-4-21-10-22(1-2-23(21)11-26)24-3-5-25(12-27-17-33-27)28(13-24)30-14-18-7-19(15-30)9-20(8-18)16-30/h1-6,10-11,13,18-20,27H,7-9,12,14-17H2,(H,31,32)
InChIKeyVOUIXVFFBBKHLV-UHFFFAOYSA-N
XLogP6.61
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid (CID 57093909) is 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(CC4CO4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is VOUIXVFFBBKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O3/c31-29(32)26-6-4-21-10-22(1-2-23(21)11-26)24-3-5-25(12-27-17-33-27)28(13-24)30-14-18-7-19(15-30)9-20(8-18)16-30/h1-6,10-11,13,18-20,27H,7-9,12,14-17H2,(H,31,32).
What are the key properties of 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-(oxiran-2-ylmethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 57093909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).