7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol

C25H22O — CID 174480338

IUPAC7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol
SMILESOc1cccc2c1ccc1c3c(ccc12)C(Cc1ccccc1)CCC3
InChIInChI=1S/C25H22O/c26-25-11-5-10-21-23-13-12-19-18(16-17-6-2-1-3-7-17)8-4-9-20(19)22(23)14-15-24(21)25/h1-3,5-7,10-15,18,26H,4,8-9,16H2
InChIKeyJKRLVUGHSSCOIL-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.36
Rot. Bonds2

About 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol

7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol (PubChem CID 174480338) has the molecular formula C25H22O and a molecular weight of 338.45 g/mol. Its IUPAC name is 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol.

Molecular Properties

Compound Name7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol
PubChem CID174480338
Molecular FormulaC25H22O
Molecular Weight338.45 g/mol
Exact Mass338.17
IUPAC Name7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol
SMILESOc1cccc2c1ccc1c3c(ccc12)C(Cc1ccccc1)CCC3
InChIInChI=1S/C25H22O/c26-25-11-5-10-21-23-13-12-19-18(16-17-6-2-1-3-7-17)8-4-9-20(19)22(23)14-15-24(21)25/h1-3,5-7,10-15,18,26H,4,8-9,16H2
InChIKeyJKRLVUGHSSCOIL-UHFFFAOYSA-N
XLogP6.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol?
The IUPAC name of 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol (CID 174480338) is 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol.
What is the SMILES notation for 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol?
The canonical SMILES for 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol is Oc1cccc2c1ccc1c3c(ccc12)C(Cc1ccccc1)CCC3.
What is the InChIKey of 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol?
The InChIKey is JKRLVUGHSSCOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O/c26-25-11-5-10-21-23-13-12-19-18(16-17-6-2-1-3-7-17)8-4-9-20(19)22(23)14-15-24(21)25/h1-3,5-7,10-15,18,26H,4,8-9,16H2.
What are the key properties of 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol?
7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol has a molecular weight of 338.45 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol is sourced from PubChem (CID 174480338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).