[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate

C25H34O11S — CID 122389492

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O11S/c1-14(26)32-12-20-21(33-15(2)27)22(34-16(3)28)23(35-17(4)29)24(36-20)37(30,31)13-18-8-10-19(11-9-18)25(5,6)7/h8-11,20-24H,12-13H2,1-7H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyTYXOZGRQKPYPTD-URYYLNOGSA-N
MW542.60 g/mol
LogP1.98
Rot. Bonds8

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate (PubChem CID 122389492) has the molecular formula C25H34O11S and a molecular weight of 542.60 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate
PubChem CID122389492
Molecular FormulaC25H34O11S
Molecular Weight542.60 g/mol
Exact Mass542.18
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O11S/c1-14(26)32-12-20-21(33-15(2)27)22(34-16(3)28)23(35-17(4)29)24(36-20)37(30,31)13-18-8-10-19(11-9-18)25(5,6)7/h8-11,20-24H,12-13H2,1-7H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyTYXOZGRQKPYPTD-URYYLNOGSA-N
XLogP1.98
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-2-yl]methyl acetate
CID 46197678
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
methyl 3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfonylpropanoate
CID 102281278
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[6-(4-tert-butylanilino)hexoxy]oxan-2-yl]methyl acetate
CID 24809210
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate (CID 122389492) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate?
The InChIKey is TYXOZGRQKPYPTD-URYYLNOGSA-N. The full InChI is InChI=1S/C25H34O11S/c1-14(26)32-12-20-21(33-15(2)27)22(34-16(3)28)23(35-17(4)29)24(36-20)37(30,31)13-18-8-10-19(11-9-18)25(5,6)7/h8-11,20-24H,12-13H2,1-7H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate has a molecular weight of 542.60 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-tert-butylphenyl)methylsulfonyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122389492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).