6-bromo-1,2,3,4-tetrahydrochrysen-4-ol

C18H15BrO — CID 174480814

IUPAC6-bromo-1,2,3,4-tetrahydrochrysen-4-ol
SMILESOC1CCCc2ccc3c(cc(Br)c4ccccc43)c21
InChIInChI=1S/C18H15BrO/c19-16-10-15-13(12-5-1-2-6-14(12)16)9-8-11-4-3-7-17(20)18(11)15/h1-2,5-6,8-10,17,20H,3-4,7H2
InChIKeyHFGASXJMCXXWPL-UHFFFAOYSA-N
MW327.22 g/mol
LogP5.13
Rot. Bonds

About 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol

6-bromo-1,2,3,4-tetrahydrochrysen-4-ol (PubChem CID 174480814) has the molecular formula C18H15BrO and a molecular weight of 327.22 g/mol. Its IUPAC name is 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol.

Molecular Properties

Compound Name6-bromo-1,2,3,4-tetrahydrochrysen-4-ol
PubChem CID174480814
Molecular FormulaC18H15BrO
Molecular Weight327.22 g/mol
Exact Mass326.03
IUPAC Name6-bromo-1,2,3,4-tetrahydrochrysen-4-ol
SMILESOC1CCCc2ccc3c(cc(Br)c4ccccc43)c21
InChIInChI=1S/C18H15BrO/c19-16-10-15-13(12-5-1-2-6-14(12)16)9-8-11-4-3-7-17(20)18(11)15/h1-2,5-6,8-10,17,20H,3-4,7H2
InChIKeyHFGASXJMCXXWPL-UHFFFAOYSA-N
XLogP5.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.22
LogP ≤ 55.13
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 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol?
The IUPAC name of 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol (CID 174480814) is 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol.
What is the SMILES notation for 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol?
The canonical SMILES for 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol is OC1CCCc2ccc3c(cc(Br)c4ccccc43)c21.
What is the InChIKey of 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol?
The InChIKey is HFGASXJMCXXWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO/c19-16-10-15-13(12-5-1-2-6-14(12)16)9-8-11-4-3-7-17(20)18(11)15/h1-2,5-6,8-10,17,20H,3-4,7H2.
What are the key properties of 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol?
6-bromo-1,2,3,4-tetrahydrochrysen-4-ol has a molecular weight of 327.22 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,4-tetrahydrochrysen-4-ol is sourced from PubChem (CID 174480814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).