1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

C25H30O6 — CID 58749486

IUPAC1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCc1cc2c(c(OCCC(C)C)c1)Oc1ccc(C(=O)CC(C)C)c(O)c1C(=O)OC2
InChIInChI=1S/C25H30O6/c1-14(2)8-9-29-21-12-16(5)11-17-13-30-25(28)22-20(31-24(17)21)7-6-18(23(22)27)19(26)10-15(3)4/h6-7,11-12,14-15,27H,8-10,13H2,1-5H3
InChIKeyVHTMJFREBHNVKK-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.82
Rot. Bonds7

About 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one

1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 58749486) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID58749486
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCc1cc2c(c(OCCC(C)C)c1)Oc1ccc(C(=O)CC(C)C)c(O)c1C(=O)OC2
InChIInChI=1S/C25H30O6/c1-14(2)8-9-29-21-12-16(5)11-17-13-30-25(28)22-20(31-24(17)21)7-6-18(23(22)27)19(26)10-15(3)4/h6-7,11-12,14-15,27H,8-10,13H2,1-5H3
InChIKeyVHTMJFREBHNVKK-UHFFFAOYSA-N
XLogP5.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one (CID 58749486) is 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is Cc1cc2c(c(OCCC(C)C)c1)Oc1ccc(C(=O)CC(C)C)c(O)c1C(=O)OC2.
What is the InChIKey of 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is VHTMJFREBHNVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-14(2)8-9-29-21-12-16(5)11-17-13-30-25(28)22-20(31-24(17)21)7-6-18(23(22)27)19(26)10-15(3)4/h6-7,11-12,14-15,27H,8-10,13H2,1-5H3.
What are the key properties of 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one?
1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 426.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 58749486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).