bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene

C32H30O6 — CID 174602461

IUPACbis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
SMILESO=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C14H14O6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1,3,5,7,9-12H,2,4,6,8H2;1-4,9-10H,5-8H2
InChIKeyKOGZPECBTLLWOI-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.67
Rot. Bonds6

About bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene

bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene (PubChem CID 174602461) has the molecular formula C32H30O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
PubChem CID174602461
Molecular FormulaC32H30O6
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Namebis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
SMILESO=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C14H14O6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1,3,5,7,9-12H,2,4,6,8H2;1-4,9-10H,5-8H2
InChIKeyKOGZPECBTLLWOI-UHFFFAOYSA-N
XLogP5.67
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The IUPAC name of bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene (CID 174602461) is bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene is O=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The InChIKey is KOGZPECBTLLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C14H14O6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1,3,5,7,9-12H,2,4,6,8H2;1-4,9-10H,5-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene has a molecular weight of 510.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174602461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).