(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate

C29H40O5 — CID 11048948

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C(=O)[C@@H](C)CCCOCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C29H40O5/c1-20(13-12-16-33-19-21-14-10-9-11-15-21)25(30)27(31)34-26-23(28(2,3)4)17-22(32-8)18-24(26)29(5,6)7/h9-11,14-15,17-18,20H,12-13,16,19H2,1-8H3/t20-/m0/s1
InChIKeyZZAJFXBKGAEEMS-FQEVSTJZSA-N
MW468.63 g/mol
LogP6.40
Rot. Bonds10

About (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate

(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate (PubChem CID 11048948) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
PubChem CID11048948
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C(=O)[C@@H](C)CCCOCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C29H40O5/c1-20(13-12-16-33-19-21-14-10-9-11-15-21)25(30)27(31)34-26-23(28(2,3)4)17-22(32-8)18-24(26)29(5,6)7/h9-11,14-15,17-18,20H,12-13,16,19H2,1-8H3/t20-/m0/s1
InChIKeyZZAJFXBKGAEEMS-FQEVSTJZSA-N
XLogP6.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
CID 53359239
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 10873887
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
benzyl N-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]carbamate
CID 139748839
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol
CID 11404946

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate (CID 11048948) is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate is COc1cc(C(C)(C)C)c(OC(=O)C(=O)[C@@H](C)CCCOCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate?
The InChIKey is ZZAJFXBKGAEEMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40O5/c1-20(13-12-16-33-19-21-14-10-9-11-15-21)25(30)27(31)34-26-23(28(2,3)4)17-22(32-8)18-24(26)29(5,6)7/h9-11,14-15,17-18,20H,12-13,16,19H2,1-8H3/t20-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate?
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate has a molecular weight of 468.63 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate is sourced from PubChem (CID 11048948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).