methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

C23H32O7S — CID 58519041

IUPACmethyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CC(C)[C@H](C)[C@H]([C@H](C)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C23H32O7S/c1-14-12-23(22(26)27-6,31-19-10-8-7-9-11-19)30-21(15(14)2)16(3)20(29-18(5)25)13-28-17(4)24/h7-11,14-16,20-21H,12-13H2,1-6H3/t14?,15-,16+,20-,21+,23?/m0/s1
InChIKeyKLAIADKVYSKHIL-CIWYYLSVSA-N
MW452.57 g/mol
LogP3.84
Rot. Bonds8

About methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 58519041) has the molecular formula C23H32O7S and a molecular weight of 452.57 g/mol. Its IUPAC name is methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID58519041
Molecular FormulaC23H32O7S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC Namemethyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)CC(C)[C@H](C)[C@H]([C@H](C)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C23H32O7S/c1-14-12-23(22(26)27-6,31-19-10-8-7-9-11-19)30-21(15(14)2)16(3)20(29-18(5)25)13-28-17(4)24/h7-11,14-16,20-21H,12-13H2,1-6H3/t14?,15-,16+,20-,21+,23?/m0/s1
InChIKeyKLAIADKVYSKHIL-CIWYYLSVSA-N
XLogP3.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S,6R)-6-methyl-3-(1-phenylsulfanylethenyl)oxan-2-yl]propyl 2,2-dimethylpropanoate
CID 134848933
(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
methyl (2E,4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 14182666
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 56984328
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
methyl 6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435438
methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 58519140
[2-(Cyclohexylmethyl)-2,3-diethoxy-3-oxopropyl]-oxo-(phenylsulfanylmethyl)phosphanium
CID 69970888

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 58519041) is methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is COC(=O)C1(Sc2ccccc2)CC(C)[C@H](C)[C@H]([C@H](C)[C@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is KLAIADKVYSKHIL-CIWYYLSVSA-N. The full InChI is InChI=1S/C23H32O7S/c1-14-12-23(22(26)27-6,31-19-10-8-7-9-11-19)30-21(15(14)2)16(3)20(29-18(5)25)13-28-17(4)24/h7-11,14-16,20-21H,12-13H2,1-6H3/t14?,15-,16+,20-,21+,23?/m0/s1.
What are the key properties of methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 58519041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).