1,2,3,6-tetrahydrochrysen-1-yl benzoate

C25H20O2 — CID 174455552

IUPAC1,2,3,6-tetrahydrochrysen-1-yl benzoate
SMILESO=C(OC1CCC=c2c1ccc1c2=CCc2ccccc2-1)c1ccccc1
InChIInChI=1S/C25H20O2/c26-25(18-8-2-1-3-9-18)27-24-12-6-11-20-22-14-13-17-7-4-5-10-19(17)21(22)15-16-23(20)24/h1-5,7-11,14-16,24H,6,12-13H2
InChIKeyZULJEANCGKOXOQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.16
Rot. Bonds2

About 1,2,3,6-tetrahydrochrysen-1-yl benzoate

1,2,3,6-tetrahydrochrysen-1-yl benzoate (PubChem CID 174455552) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1,2,3,6-tetrahydrochrysen-1-yl benzoate.

Molecular Properties

Compound Name1,2,3,6-tetrahydrochrysen-1-yl benzoate
PubChem CID174455552
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name1,2,3,6-tetrahydrochrysen-1-yl benzoate
SMILESO=C(OC1CCC=c2c1ccc1c2=CCc2ccccc2-1)c1ccccc1
InChIInChI=1S/C25H20O2/c26-25(18-8-2-1-3-9-18)27-24-12-6-11-20-22-14-13-17-7-4-5-10-19(17)21(22)15-16-23(20)24/h1-5,7-11,14-16,24H,6,12-13H2
InChIKeyZULJEANCGKOXOQ-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydrochrysen-1-yl benzoate?
The IUPAC name of 1,2,3,6-tetrahydrochrysen-1-yl benzoate (CID 174455552) is 1,2,3,6-tetrahydrochrysen-1-yl benzoate.
What is the SMILES notation for 1,2,3,6-tetrahydrochrysen-1-yl benzoate?
The canonical SMILES for 1,2,3,6-tetrahydrochrysen-1-yl benzoate is O=C(OC1CCC=c2c1ccc1c2=CCc2ccccc2-1)c1ccccc1.
What is the InChIKey of 1,2,3,6-tetrahydrochrysen-1-yl benzoate?
The InChIKey is ZULJEANCGKOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2/c26-25(18-8-2-1-3-9-18)27-24-12-6-11-20-22-14-13-17-7-4-5-10-19(17)21(22)15-16-23(20)24/h1-5,7-11,14-16,24H,6,12-13H2.
What are the key properties of 1,2,3,6-tetrahydrochrysen-1-yl benzoate?
1,2,3,6-tetrahydrochrysen-1-yl benzoate has a molecular weight of 352.43 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydrochrysen-1-yl benzoate is sourced from PubChem (CID 174455552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).