7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

C26H32Br2O6 — CID 10100109

IUPAC7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)c(Br)c(OCCC(C)C)c1O2
InChIInChI=1S/C26H32Br2O6/c1-13(2)9-10-32-25-22(28)15(5)21(27)17-12-33-26(30)20-19(34-24(17)25)8-7-16(23(20)31-6)18(29)11-14(3)4/h7-8,13-14,18,29H,9-12H2,1-6H3/t18-/m0/s1
InChIKeyKEAWWRMXTWXBIV-SFHVURJKSA-N
MW600.34 g/mol
LogP7.50
Rot. Bonds8

About 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 10100109) has the molecular formula C26H32Br2O6 and a molecular weight of 600.34 g/mol. Its IUPAC name is 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID10100109
Molecular FormulaC26H32Br2O6
Molecular Weight600.34 g/mol
Exact Mass598.06
IUPAC Name7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)c(Br)c(OCCC(C)C)c1O2
InChIInChI=1S/C26H32Br2O6/c1-13(2)9-10-32-25-22(28)15(5)21(27)17-12-33-26(30)20-19(34-24(17)25)8-7-16(23(20)31-6)18(29)11-14(3)4/h7-8,13-14,18,29H,9-12H2,1-6H3/t18-/m0/s1
InChIKeyKEAWWRMXTWXBIV-SFHVURJKSA-N
XLogP7.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.34
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (CID 10100109) is 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)c(Br)c(OCCC(C)C)c1O2.
What is the InChIKey of 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is KEAWWRMXTWXBIV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32Br2O6/c1-13(2)9-10-32-25-22(28)15(5)21(27)17-12-33-26(30)20-19(34-24(17)25)8-7-16(23(20)31-6)18(29)11-14(3)4/h7-8,13-14,18,29H,9-12H2,1-6H3/t18-/m0/s1.
What are the key properties of 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 600.34 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 10100109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).