[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate

C28H36O7 — CID 58749065

IUPAC[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2
InChIInChI=1S/C28H36O7/c1-8-28(6,9-2)27(31)35-22-14-17(5)13-18-15-33-26(30)23-21(34-24(18)22)11-10-19(25(23)32-7)20(29)12-16(3)4/h10-11,13-14,16,20,29H,8-9,12,15H2,1-7H3/t20-/m0/s1
InChIKeyIKJISTNXEIMWBJ-FQEVSTJZSA-N
MW484.59 g/mol
LogP6.28
Rot. Bonds8

About [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate

[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate (PubChem CID 58749065) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate
PubChem CID58749065
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2
InChIInChI=1S/C28H36O7/c1-8-28(6,9-2)27(31)35-22-14-17(5)13-18-15-33-26(30)23-21(34-24(18)22)11-10-19(25(23)32-7)20(29)12-16(3)4/h10-11,13-14,16,20,29H,8-9,12,15H2,1-7H3/t20-/m0/s1
InChIKeyIKJISTNXEIMWBJ-FQEVSTJZSA-N
XLogP6.28
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-ethoxy-2,2-dimethylpropanoate
CID 58749353
[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
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-(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-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 91125538
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-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-pent-1-ynyl-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749190
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-bromo-8-(1-hydroxy-3-methylbutyl)-9-methoxy-10-oxo-12H-benzo[b][1,5]benzodioxocin-4-yl] 7-methylbicyclo[2.2.1]heptane-7-carboxylate
CID 58749105
[9-bromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 3-fluoro-2,2-bis(fluoromethyl)propanoate
CID 58749127
2-bicyclo[2.2.1]heptanyl 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocine-6-carboxylate
CID 58749365
N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 58749433

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [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) is [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2.
What is the InChIKey of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate?
The InChIKey is IKJISTNXEIMWBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36O7/c1-8-28(6,9-2)27(31)35-22-14-17(5)13-18-15-33-26(30)23-21(34-24(18)22)11-10-19(25(23)32-7)20(29)12-16(3)4/h10-11,13-14,16,20,29H,8-9,12,15H2,1-7H3/t20-/m0/s1.
What are the key properties of [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate?
[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate has a molecular weight of 484.59 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 58749065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).