[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate

C22H27NO11S — CID 100943455

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO11S/c1-5-11-30-22(27)23-18-20(33-15(4)26)19(32-14(3)25)17(12-31-13(2)24)34-21(18)35(28,29)16-9-7-6-8-10-16/h5-10,17-21H,1,11-12H2,2-4H3,(H,23,27)/t17-,18-,19-,20-,21+/m1/s1
InChIKeyRHTDFBLGSSYWDX-ONUIULTDSA-N
MW513.52 g/mol
LogP0.89
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 100943455) has the molecular formula C22H27NO11S and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID100943455
Molecular FormulaC22H27NO11S
Molecular Weight513.52 g/mol
Exact Mass513.13
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESC=CCOC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO11S/c1-5-11-30-22(27)23-18-20(33-15(4)26)19(32-14(3)25)17(12-31-13(2)24)34-21(18)35(28,29)16-9-7-6-8-10-16/h5-10,17-21H,1,11-12H2,2-4H3,(H,23,27)/t17-,18-,19-,20-,21+/m1/s1
InChIKeyRHTDFBLGSSYWDX-ONUIULTDSA-N
XLogP0.89
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 11967108
methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
CID 22298273
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
CID 122389490
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68843831

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate (CID 100943455) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate is C=CCOC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is RHTDFBLGSSYWDX-ONUIULTDSA-N. The full InChI is InChI=1S/C22H27NO11S/c1-5-11-30-22(27)23-18-20(33-15(4)26)19(32-14(3)25)17(12-31-13(2)24)34-21(18)35(28,29)16-9-7-6-8-10-16/h5-10,17-21H,1,11-12H2,2-4H3,(H,23,27)/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 513.52 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 100943455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).