acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate

C19H24O14S — CID 18631996

IUPACacetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
SMILESCC(=O)OC(=O)[C@H](O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)[C@H](O)C(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,14-15,17,23-24,26-28H,1-4H3/t14-,15+,17?,18-,19-/m0/s1
InChIKeyNAEUMXSHTQRYIQ-CQSBONJFSA-N
MW508.45 g/mol
LogP-2.60
Rot. Bonds9

About acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate

acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate (PubChem CID 18631996) has the molecular formula C19H24O14S and a molecular weight of 508.45 g/mol. Its IUPAC name is acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate.

Molecular Properties

Compound Nameacetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
PubChem CID18631996
Molecular FormulaC19H24O14S
Molecular Weight508.45 g/mol
Exact Mass508.09
IUPAC Nameacetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
SMILESCC(=O)OC(=O)[C@H](O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)[C@H](O)C(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,14-15,17,23-24,26-28H,1-4H3/t14-,15+,17?,18-,19-/m0/s1
InChIKeyNAEUMXSHTQRYIQ-CQSBONJFSA-N
XLogP-2.60
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate?
The IUPAC name of acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate (CID 18631996) is acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate.
What is the SMILES notation for acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate?
The canonical SMILES for acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate is CC(=O)OC(=O)[C@H](O)[C@](O)(OC(C)=O)[C@@](O)(OC(C)=O)[C@H](O)C(O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate?
The InChIKey is NAEUMXSHTQRYIQ-CQSBONJFSA-N. The full InChI is InChI=1S/C19H24O14S/c1-9-5-7-13(8-6-9)34(29,30)17(26)15(24)19(28,33-12(4)22)18(27,32-11(3)21)14(23)16(25)31-10(2)20/h5-8,14-15,17,23-24,26-28H,1-4H3/t14-,15+,17?,18-,19-/m0/s1.
What are the key properties of acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate?
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate has a molecular weight of 508.45 g/mol, XLogP of -2.60, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate is sourced from PubChem (CID 18631996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).