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

C27H36O6 — CID 142889665

IUPAC15-[(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
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1CC(=O)OCc1cc(C)cc(OCCC(C)C)c1O2
InChIInChI=1S/C27H36O6/c1-16(2)9-10-31-24-13-18(5)12-19-15-32-25(29)14-21-23(33-26(19)24)8-7-20(27(21)30-6)22(28)11-17(3)4/h7-8,12-13,16-17,22,28H,9-11,14-15H2,1-6H3/t22-/m0/s1
InChIKeyHMKNBIHIQWLXTH-QFIPXVFZSA-N
MW456.58 g/mol
LogP5.90
Rot. Bonds8

About 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

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 (PubChem CID 142889665) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[(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
PubChem CID142889665
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name15-[(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
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1CC(=O)OCc1cc(C)cc(OCCC(C)C)c1O2
InChIInChI=1S/C27H36O6/c1-16(2)9-10-31-24-13-18(5)12-19-15-32-25(29)14-21-23(33-26(19)24)8-7-20(27(21)30-6)22(28)11-17(3)4/h7-8,12-13,16-17,22,28H,9-11,14-15H2,1-6H3/t22-/m0/s1
InChIKeyHMKNBIHIQWLXTH-QFIPXVFZSA-N
XLogP5.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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] 2-ethyl-2-methylbutanoate
CID 58749065
[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-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-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
7,9-dibromo-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 10100109
2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749397
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
1-hydroxy-8-methyl-2-(3-methylbutanoyl)-6-(3-methylbutoxy)-10H-benzo[b][1,5]benzodioxocin-12-one
CID 58749486
8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-(difluoromethyl)-9-methoxy-4-(3-methylbutoxy)-12H-benzo[b][1,5]benzodioxocin-10-one
CID 58749085

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c([C@@H](O)CC(C)C)ccc2c1CC(=O)OCc1cc(C)cc(OCCC(C)C)c1O2.
What is the InChIKey of 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?
The InChIKey is HMKNBIHIQWLXTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36O6/c1-16(2)9-10-31-24-13-18(5)12-19-15-32-25(29)14-21-23(33-26(19)24)8-7-20(27(21)30-6)22(28)11-17(3)4/h7-8,12-13,16-17,22,28H,9-11,14-15H2,1-6H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142889665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).