[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate

C23H26O7 — CID 156581494

IUPAC[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate
SMILESCOc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)Oc1cc(C)cc(CO)c1O2
InChIInChI=1S/C23H26O7/c1-12(2)8-18(28-14(4)25)16-6-7-17-20(22(16)27-5)23(26)30-19-10-13(3)9-15(11-24)21(19)29-17/h6-7,9-10,12,18,24H,8,11H2,1-5H3/t18-/m0/s1
InChIKeyIQUKZMHSFDVXJQ-SFHVURJKSA-N
MW414.45 g/mol
LogP4.47
Rot. Bonds6

About [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate

[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate (PubChem CID 156581494) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate
PubChem CID156581494
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate
SMILESCOc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)Oc1cc(C)cc(CO)c1O2
InChIInChI=1S/C23H26O7/c1-12(2)8-18(28-14(4)25)16-6-7-17-20(22(16)27-5)23(26)30-19-10-13(3)9-15(11-24)21(19)29-17/h6-7,9-10,12,18,24H,8,11H2,1-5H3/t18-/m0/s1
InChIKeyIQUKZMHSFDVXJQ-SFHVURJKSA-N
XLogP4.47
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate?
The IUPAC name of [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate (CID 156581494) is [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate.
What is the SMILES notation for [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate?
The canonical SMILES for [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate is COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)Oc1cc(C)cc(CO)c1O2.
What is the InChIKey of [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate?
The InChIKey is IQUKZMHSFDVXJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26O7/c1-12(2)8-18(28-14(4)25)16-6-7-17-20(22(16)27-5)23(26)30-19-10-13(3)9-15(11-24)21(19)29-17/h6-7,9-10,12,18,24H,8,11H2,1-5H3/t18-/m0/s1.
What are the key properties of [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate?
[(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate has a molecular weight of 414.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-(hydroxymethyl)-7-methoxy-3-methyl-6-oxobenzo[b][1,4]benzodioxepin-8-yl]-3-methylbutyl] acetate is sourced from PubChem (CID 156581494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).