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

C29H36O7 — CID 58749401

IUPAC[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OC(=O)C3(C)CCCCC3)c1O2
InChIInChI=1S/C29H36O7/c1-17(2)13-21(30)20-9-10-22-24(26(20)33-5)27(31)34-16-19-14-18(3)15-23(25(19)35-22)36-28(32)29(4)11-7-6-8-12-29/h9-10,14-15,17,21,30H,6-8,11-13,16H2,1-5H3/t21-/m0/s1
InChIKeyZKHJJXXFIJUOST-NRFANRHFSA-N
MW496.60 g/mol
LogP6.42
Rot. Bonds6

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

[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate (PubChem CID 58749401) has the molecular formula C29H36O7 and a molecular weight of 496.60 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] 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate
PubChem CID58749401
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Name[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OC(=O)C3(C)CCCCC3)c1O2
InChIInChI=1S/C29H36O7/c1-17(2)13-21(30)20-9-10-22-24(26(20)33-5)27(31)34-16-19-14-18(3)15-23(25(19)35-22)36-28(32)29(4)11-7-6-8-12-29/h9-10,14-15,17,21,30H,6-8,11-13,16H2,1-5H3/t21-/m0/s1
InChIKeyZKHJJXXFIJUOST-NRFANRHFSA-N
XLogP6.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.42
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 [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate?
The IUPAC name of [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) is [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate.
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] 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(OC(=O)C3(C)CCCCC3)c1O2.
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] 1-methylcyclohexane-1-carboxylate?
The InChIKey is ZKHJJXXFIJUOST-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36O7/c1-17(2)13-21(30)20-9-10-22-24(26(20)33-5)27(31)34-16-19-14-18(3)15-23(25(19)35-22)36-28(32)29(4)11-7-6-8-12-29/h9-10,14-15,17,21,30H,6-8,11-13,16H2,1-5H3/t21-/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] 1-methylcyclohexane-1-carboxylate?
[2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] 1-methylcyclohexane-1-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 6.42, 6 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] 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58749401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).