methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate

C21H31NO11S — CID 22298273

IUPACmethyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
SMILESC=CCOC(=O)NC1C(SCCCC(=O)OC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H31NO11S/c1-6-9-29-21(27)22-17-19(32-14(4)25)18(31-13(3)24)15(11-30-12(2)23)33-20(17)34-10-7-8-16(26)28-5/h6,15,17-20H,1,7-11H2,2-5H3,(H,22,27)
InChIKeyJODXOSAKJLFMTN-UHFFFAOYSA-N
MW505.54 g/mol
LogP1.11
Rot. Bonds12

About methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate

methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate (PubChem CID 22298273) has the molecular formula C21H31NO11S and a molecular weight of 505.54 g/mol. Its IUPAC name is methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
PubChem CID22298273
Molecular FormulaC21H31NO11S
Molecular Weight505.54 g/mol
Exact Mass505.16
IUPAC Namemethyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate
SMILESC=CCOC(=O)NC1C(SCCCC(=O)OC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H31NO11S/c1-6-9-29-21(27)22-17-19(32-14(4)25)18(31-13(3)24)15(11-30-12(2)23)33-20(17)34-10-7-8-16(26)28-5/h6,15,17-20H,1,7-11H2,2-5H3,(H,22,27)
InChIKeyJODXOSAKJLFMTN-UHFFFAOYSA-N
XLogP1.11
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
CID 123821967
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
CID 139262900
[5-acetamido-3,4-diacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfanyl]oxan-2-yl]methyl acetate
CID 21058824
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfonyl)-5-(prop-2-enoxycarbonylamino)oxan-2-yl]methyl acetate
CID 100943455
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
CID 10811287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate (CID 22298273) is methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate is C=CCOC(=O)NC1C(SCCCC(=O)OC)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate?
The InChIKey is JODXOSAKJLFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO11S/c1-6-9-29-21(27)22-17-19(32-14(4)25)18(31-13(3)24)15(11-30-12(2)23)33-20(17)34-10-7-8-16(26)28-5/h6,15,17-20H,1,7-11H2,2-5H3,(H,22,27).
What are the key properties of methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate?
methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate has a molecular weight of 505.54 g/mol, XLogP of 1.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]sulfanylbutanoate is sourced from PubChem (CID 22298273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).