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

C42H46Br2O12 — CID 159529828

IUPAC7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(O)c1O2.COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)c(Br)c(O)c1O2
InChIInChI=1S/2C21H23BrO6/c1-10(2)7-14(23)13-5-6-15-16(20(13)26-4)21(25)27-9-12-8-11(3)17(22)18(24)19(12)28-15;1-10(2)7-14(23)12-5-6-16-17(20(12)26-4)21(25)27-9-13-18(22)11(3)8-15(24)19(13)28-16/h2*5-6,8,10,14,23-24H,7,9H2,1-4H3/t2*14-/m00/s1
InChIKeyMCVSLFDVOHPBON-DXZWIFNPSA-N
MW902.63 g/mol
LogP10.03
Rot. Bonds8

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

7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 159529828) has the molecular formula C42H46Br2O12 and a molecular weight of 902.63 g/mol. Its IUPAC name is 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID159529828
Molecular FormulaC42H46Br2O12
Molecular Weight902.63 g/mol
Exact Mass900.14
IUPAC Name7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(O)c1O2.COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)c(Br)c(O)c1O2
InChIInChI=1S/2C21H23BrO6/c1-10(2)7-14(23)13-5-6-15-16(20(13)26-4)21(25)27-9-12-8-11(3)17(22)18(24)19(12)28-15;1-10(2)7-14(23)12-5-6-16-17(20(12)26-4)21(25)27-9-13-18(22)11(3)8-15(24)19(13)28-16/h2*5-6,8,10,14,23-24H,7,9H2,1-4H3/t2*14-/m00/s1
InChIKeyMCVSLFDVOHPBON-DXZWIFNPSA-N
XLogP10.03
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.63
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (CID 159529828) is 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1c(Br)c(C)cc(O)c1O2.COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)c(Br)c(O)c1O2.
What is the InChIKey of 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is MCVSLFDVOHPBON-DXZWIFNPSA-N. The full InChI is InChI=1S/2C21H23BrO6/c1-10(2)7-14(23)13-5-6-15-16(20(13)26-4)21(25)27-9-12-8-11(3)17(22)18(24)19(12)28-15;1-10(2)7-14(23)12-5-6-16-17(20(12)26-4)21(25)27-9-13-18(22)11(3)8-15(24)19(13)28-16/h2*5-6,8,10,14,23-24H,7,9H2,1-4H3/t2*14-/m00/s1.
What are the key properties of 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 902.63 g/mol, XLogP of 10.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one;9-bromo-6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 159529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).