[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

C33H42O8S — CID 90183230

IUPAC[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/C(C)C(C)CO)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H42O8S/c1-19(21(3)18-34)8-10-25-11-13-26(14-12-25)16-28-17-27(15-9-20(28)2)29-30(38-22(4)35)31(39-23(5)36)32(40-24(6)37)33(41-29)42-7/h8-15,17,19,21,29-34H,16,18H2,1-7H3/b10-8+/t19?,21?,29-,30-,31+,32-,33+/m0/s1
InChIKeyQGAGVVNMXMHDAO-PWEBNZQWSA-N
MW598.76 g/mol
LogP5.42
Rot. Bonds11

About [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (PubChem CID 90183230) has the molecular formula C33H42O8S and a molecular weight of 598.76 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
PubChem CID90183230
Molecular FormulaC33H42O8S
Molecular Weight598.76 g/mol
Exact Mass598.26
IUPAC Name[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/C(C)C(C)CO)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H42O8S/c1-19(21(3)18-34)8-10-25-11-13-26(14-12-25)16-28-17-27(15-9-20(28)2)29-30(38-22(4)35)31(39-23(5)36)32(40-24(6)37)33(41-29)42-7/h8-15,17,19,21,29-34H,16,18H2,1-7H3/b10-8+/t19?,21?,29-,30-,31+,32-,33+/m0/s1
InChIKeyQGAGVVNMXMHDAO-PWEBNZQWSA-N
XLogP5.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
CID 166846001
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 71098872
[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
CID 68643158
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 59426717
[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143243003
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
CID 169294152
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
CID 133081846

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (CID 90183230) is [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/C(C)C(C)CO)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The InChIKey is QGAGVVNMXMHDAO-PWEBNZQWSA-N. The full InChI is InChI=1S/C33H42O8S/c1-19(21(3)18-34)8-10-25-11-13-26(14-12-25)16-28-17-27(15-9-20(28)2)29-30(38-22(4)35)31(39-23(5)36)32(40-24(6)37)33(41-29)42-7/h8-15,17,19,21,29-34H,16,18H2,1-7H3/b10-8+/t19?,21?,29-,30-,31+,32-,33+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate has a molecular weight of 598.76 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 90183230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).