methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

C34H48O12 — CID 11342725

IUPACmethyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C34H48O12/c1-23(35)43-26-21-27(29(37)40-7)45-30(28(26)44-24(2)36)46-32(39)34(5,6)18-12-14-20-41-19-13-11-17-33(3,4)31(38)42-22-25-15-9-8-10-16-25/h8-10,15-16,21,26,28,30H,11-14,17-20,22H2,1-7H3/t26-,28+,30-/m0/s1
InChIKeyYKDSBFWBVSLTBX-ZFOGOZASSA-N
MW648.75 g/mol
LogP4.96
Rot. Bonds18

About methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11342725) has the molecular formula C34H48O12 and a molecular weight of 648.75 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID11342725
Molecular FormulaC34H48O12
Molecular Weight648.75 g/mol
Exact Mass648.31
IUPAC Namemethyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C34H48O12/c1-23(35)43-26-21-27(29(37)40-7)45-30(28(26)44-24(2)36)46-32(39)34(5,6)18-12-14-20-41-19-13-11-17-33(3,4)31(38)42-22-25-15-9-8-10-16-25/h8-10,15-16,21,26,28,30H,11-14,17-20,22H2,1-7H3/t26-,28+,30-/m0/s1
InChIKeyYKDSBFWBVSLTBX-ZFOGOZASSA-N
XLogP4.96
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
5-O-benzyl 1-O-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl] 2,2-dimethylpentanedioate
CID 54573335
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 15984755
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 11342725) is methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)(C)CCCCOCCCCC(C)(C)C(=O)OCc2ccccc2)O1.
What is the InChIKey of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is YKDSBFWBVSLTBX-ZFOGOZASSA-N. The full InChI is InChI=1S/C34H48O12/c1-23(35)43-26-21-27(29(37)40-7)45-30(28(26)44-24(2)36)46-32(39)34(5,6)18-12-14-20-41-19-13-11-17-33(3,4)31(38)42-22-25-15-9-8-10-16-25/h8-10,15-16,21,26,28,30H,11-14,17-20,22H2,1-7H3/t26-,28+,30-/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 648.75 g/mol, XLogP of 4.96, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3,4-diacetyloxy-2-[6-(5,5-dimethyl-6-oxo-6-phenylmethoxyhexoxy)-2,2-dimethylhexanoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11342725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).