[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate

C22H26O6 — CID 163569879

IUPAC[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate
SMILESCOc1c(C(CC(C)C)OC=O)ccc2c1COCc1cc(C)cc(O)c1O2
InChIInChI=1S/C22H26O6/c1-13(2)7-20(27-12-23)16-5-6-19-17(22(16)25-4)11-26-10-15-8-14(3)9-18(24)21(15)28-19/h5-6,8-9,12-13,20,24H,7,10-11H2,1-4H3
InChIKeyFYKNPGAQBKHDOF-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.79
Rot. Bonds6

About [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate

[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate (PubChem CID 163569879) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate.

Molecular Properties

Compound Name[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate
PubChem CID163569879
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate
SMILESCOc1c(C(CC(C)C)OC=O)ccc2c1COCc1cc(C)cc(O)c1O2
InChIInChI=1S/C22H26O6/c1-13(2)7-20(27-12-23)16-5-6-19-17(22(16)25-4)11-26-10-15-8-14(3)9-18(24)21(15)28-19/h5-6,8-9,12-13,20,24H,7,10-11H2,1-4H3
InChIKeyFYKNPGAQBKHDOF-UHFFFAOYSA-N
XLogP4.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate
CID 139585957
15-[(1S)-1-hydroxy-3-methylbutyl]-14-methoxy-6-methyl-4-(3-methylbutoxy)-2,10-dioxatricyclo[11.4.0.03,8]heptadeca-1(13),3(8),4,6,14,16-hexaen-11-one
CID 142889665
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-6-(4,4,4-trifluorobutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749411
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
[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
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
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
[(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-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749190

Frequently Asked Questions

What is the IUPAC name of [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate?
The IUPAC name of [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate (CID 163569879) is [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate.
What is the SMILES notation for [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate?
The canonical SMILES for [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate is COc1c(C(CC(C)C)OC=O)ccc2c1COCc1cc(C)cc(O)c1O2.
What is the InChIKey of [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate?
The InChIKey is FYKNPGAQBKHDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-13(2)7-20(27-12-23)16-5-6-19-17(22(16)25-4)11-26-10-15-8-14(3)9-18(24)21(15)28-19/h5-6,8-9,12-13,20,24H,7,10-11H2,1-4H3.
What are the key properties of [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate?
[1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate has a molecular weight of 386.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-hydroxy-1-methoxy-8-methyl-10,12-dihydrobenzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] formate is sourced from PubChem (CID 163569879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).