[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate

C22H23BrO4 — CID 45257645

IUPAC[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate
SMILESCOc1cc2c(cc1Br)[C@H]1CC(OC(C)=O)CC[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C22H23BrO4/c1-13(24)26-15-8-9-16-17(10-15)18-11-19(23)21(25-2)12-20(18)27-22(16)14-6-4-3-5-7-14/h3-7,11-12,15-17,22H,8-10H2,1-2H3/t15?,16-,17-,22+/m0/s1
InChIKeyMCKQCKSJQFQEQR-SAYQXTRASA-N
MW431.33 g/mol
LogP5.41
Rot. Bonds3

About [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate

[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate (PubChem CID 45257645) has the molecular formula C22H23BrO4 and a molecular weight of 431.33 g/mol. Its IUPAC name is [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate.

Molecular Properties

Compound Name[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate
PubChem CID45257645
Molecular FormulaC22H23BrO4
Molecular Weight431.33 g/mol
Exact Mass430.08
IUPAC Name[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate
SMILESCOc1cc2c(cc1Br)[C@H]1CC(OC(C)=O)CC[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C22H23BrO4/c1-13(24)26-15-8-9-16-17(10-15)18-11-19(23)21(25-2)12-20(18)27-22(16)14-6-4-3-5-7-14/h3-7,11-12,15-17,22H,8-10H2,1-2H3/t15?,16-,17-,22+/m0/s1
InChIKeyMCKQCKSJQFQEQR-SAYQXTRASA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate?
The IUPAC name of [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate (CID 45257645) is [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate.
What is the SMILES notation for [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate?
The canonical SMILES for [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate is COc1cc2c(cc1Br)[C@H]1CC(OC(C)=O)CC[C@@H]1[C@@H](c1ccccc1)O2.
What is the InChIKey of [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate?
The InChIKey is MCKQCKSJQFQEQR-SAYQXTRASA-N. The full InChI is InChI=1S/C22H23BrO4/c1-13(24)26-15-8-9-16-17(10-15)18-11-19(23)21(25-2)12-20(18)27-22(16)14-6-4-3-5-7-14/h3-7,11-12,15-17,22H,8-10H2,1-2H3/t15?,16-,17-,22+/m0/s1.
What are the key properties of [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate?
[(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate has a molecular weight of 431.33 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,6aS,10aS)-2-bromo-3-methoxy-6-phenyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl] acetate is sourced from PubChem (CID 45257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).