[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

C28H34O7S — CID 169296425

IUPAC[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1
InChIInChI=1S/C28H34O7S/c1-7-20-9-11-21(12-10-20)14-23-15-22(13-8-16(23)2)24-25(32-17(3)29)26(33-18(4)30)27(34-19(5)31)28(35-24)36-6/h8-13,15,24-28H,7,14H2,1-6H3/t24-,25-,26+,27-,28+/m0/s1
InChIKeyBNUXWWZPCBEPKQ-AJIIGFCHSA-N
MW514.64 g/mol
LogP4.70
Rot. Bonds8

About [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate

[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (PubChem CID 169296425) has the molecular formula C28H34O7S and a molecular weight of 514.64 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
PubChem CID169296425
Molecular FormulaC28H34O7S
Molecular Weight514.64 g/mol
Exact Mass514.20
IUPAC Name[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1
InChIInChI=1S/C28H34O7S/c1-7-20-9-11-21(12-10-20)14-23-15-22(13-8-16(23)2)24-25(32-17(3)29)26(33-18(4)30)27(34-19(5)31)28(35-24)36-6/h8-13,15,24-28H,7,14H2,1-6H3/t24-,25-,26+,27-,28+/m0/s1
InChIKeyBNUXWWZPCBEPKQ-AJIIGFCHSA-N
XLogP4.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
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,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
[(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
[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
sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
CID 160513579

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate (CID 169296425) is [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)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-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is CCc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
The InChIKey is BNUXWWZPCBEPKQ-AJIIGFCHSA-N. The full InChI is InChI=1S/C28H34O7S/c1-7-20-9-11-21(12-10-20)14-23-15-22(13-8-16(23)2)24-25(32-17(3)29)26(33-18(4)30)27(34-19(5)31)28(35-24)36-6/h8-13,15,24-28H,7,14H2,1-6H3/t24-,25-,26+,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate?
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate has a molecular weight of 514.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 169296425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).