2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol

C16H16O4 — CID 19985630

IUPAC2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol
SMILESOc1ccc2c(O)c(CC3CO3)c(CC3CO3)cc2c1
InChIInChI=1S/C16H16O4/c17-11-1-2-14-9(4-11)3-10(5-12-7-19-12)15(16(14)18)6-13-8-20-13/h1-4,12-13,17-18H,5-8H2
InChIKeyZVEFNIFZXYTKSS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.13
Rot. Bonds4

About 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol

2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol (PubChem CID 19985630) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol
PubChem CID19985630
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol
SMILESOc1ccc2c(O)c(CC3CO3)c(CC3CO3)cc2c1
InChIInChI=1S/C16H16O4/c17-11-1-2-14-9(4-11)3-10(5-12-7-19-12)15(16(14)18)6-13-8-20-13/h1-4,12-13,17-18H,5-8H2
InChIKeyZVEFNIFZXYTKSS-UHFFFAOYSA-N
XLogP2.13
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol (CID 19985630) is 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol is Oc1ccc2c(O)c(CC3CO3)c(CC3CO3)cc2c1.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol?
The InChIKey is ZVEFNIFZXYTKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-11-1-2-14-9(4-11)3-10(5-12-7-19-12)15(16(14)18)6-13-8-20-13/h1-4,12-13,17-18H,5-8H2.
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol?
2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol has a molecular weight of 272.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(oxiran-2-ylmethyl)naphthalene-1,6-diol is sourced from PubChem (CID 19985630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).