[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate

C23H26O7 — CID 139585957

IUPAC[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate
SMILESCOc1c(C(CC(C)C)OC(C)=O)ccc2c1Oc1c(O)cc(C)cc1COC2=O
InChIInChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3
InChIKeyZWMPRHFPFSCMAO-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.82
Rot. Bonds5

About [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate

[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate (PubChem CID 139585957) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate.

Molecular Properties

Compound Name[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate
PubChem CID139585957
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate
SMILESCOc1c(C(CC(C)C)OC(C)=O)ccc2c1Oc1c(O)cc(C)cc1COC2=O
InChIInChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3
InChIKeyZWMPRHFPFSCMAO-UHFFFAOYSA-N
XLogP4.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate with MolForge

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Related Compounds

[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate
CID 163569879
[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate
CID 156581494
2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 91125538
[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate
CID 58749065
methyl 3-[(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)amino]propanoate
CID 102414570
6-hydroxy-1-methoxy-8-methyl-2-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]-10H-benzo[b][1,5]benzodioxocin-12-one
CID 139588489
2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749397
4-hydroxy-9-methoxy-2-methyl-12H-benzo[b][1,5]benzodioxocin-10-one
CID 134814397
6-(3,3-dimethylbut-1-ynyl)-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749185
2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749190
6-[3-azabicyclo[3.2.0]heptan-3-yl(hydroxy)methoxy]-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 142889751
[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate
CID 58749401

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate?
The IUPAC name of [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate (CID 139585957) is [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate.
What is the SMILES notation for [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate?
The canonical SMILES for [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate is COc1c(C(CC(C)C)OC(C)=O)ccc2c1Oc1c(O)cc(C)cc1COC2=O.
What is the InChIKey of [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate?
The InChIKey is ZWMPRHFPFSCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-17-22(21(16)27-5)30-20-15(11-28-23(17)26)9-13(3)10-18(20)25/h6-7,9-10,12,19,25H,8,11H2,1-5H3.
What are the key properties of [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate?
[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate has a molecular weight of 414.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate is sourced from PubChem (CID 139585957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).