(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one

C17H11BrO — CID 8022545

IUPAC(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2C2=CC=C(Br)C3=CC=C[C@@H]1[C@@H]32
InChIInChI=1S/C17H11BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,14,16H/t14-,16-/m1/s1
InChIKeyUAFJIWXCPYCRTI-GDBMZVCRSA-N
MW311.18 g/mol
LogP4.29
Rot. Bonds

About (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one

(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one (PubChem CID 8022545) has the molecular formula C17H11BrO and a molecular weight of 311.18 g/mol. Its IUPAC name is (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one.

Molecular Properties

Compound Name(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one
PubChem CID8022545
Molecular FormulaC17H11BrO
Molecular Weight311.18 g/mol
Exact Mass310.00
IUPAC Name(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one
SMILESO=C1c2ccccc2C2=CC=C(Br)C3=CC=C[C@@H]1[C@@H]32
InChIInChI=1S/C17H11BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,14,16H/t14-,16-/m1/s1
InChIKeyUAFJIWXCPYCRTI-GDBMZVCRSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one?
The IUPAC name of (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one (CID 8022545) is (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one.
What is the SMILES notation for (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one?
The canonical SMILES for (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one is O=C1c2ccccc2C2=CC=C(Br)C3=CC=C[C@@H]1[C@@H]32.
What is the InChIKey of (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one?
The InChIKey is UAFJIWXCPYCRTI-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H11BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,14,16H/t14-,16-/m1/s1.
What are the key properties of (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one?
(6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one has a molecular weight of 311.18 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11cR)-3-bromo-6a,11c-dihydrobenzo[a]phenalen-7-one is sourced from PubChem (CID 8022545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).