[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C25H34O8S — CID 11005536

IUPAC[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCOC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1OC(C)=O
InChIInChI=1S/C25H34O8S/c1-7-14-29-16-19-20(31-17(3)26)21(30-15-8-2)22(33-24(27)25(4,5)6)23(32-19)34(28)18-12-10-9-11-13-18/h7-13,19-23H,1-2,14-16H2,3-6H3/t19-,20+,21+,22-,23+,34?/m1/s1
InChIKeyBAXPCHNYZQDSQR-BNTQGOHGSA-N
MW494.61 g/mol
LogP3.18
Rot. Bonds11

About [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11005536) has the molecular formula C25H34O8S and a molecular weight of 494.61 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID11005536
Molecular FormulaC25H34O8S
Molecular Weight494.61 g/mol
Exact Mass494.20
IUPAC Name[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCOC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1OC(C)=O
InChIInChI=1S/C25H34O8S/c1-7-14-29-16-19-20(31-17(3)26)21(30-15-8-2)22(33-24(27)25(4,5)6)23(32-19)34(28)18-12-10-9-11-13-18/h7-13,19-23H,1-2,14-16H2,3-6H3/t19-,20+,21+,22-,23+,34?/m1/s1
InChIKeyBAXPCHNYZQDSQR-BNTQGOHGSA-N
XLogP3.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(trityloxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11814727
[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 177424124
[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 177417195
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 10942150
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 11730623
(3S,4S,5R,6R)-2-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 152748435
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate
CID 10556021
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
CID 171122685
[(2S,3R,4S,5R,6R)-2-(benzenesulfinyl)-6-[[(4-ethenylphenyl)methyl-dimethylsilyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 101077968

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 11005536) is [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is C=CCOC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCC=C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BAXPCHNYZQDSQR-BNTQGOHGSA-N. The full InChI is InChI=1S/C25H34O8S/c1-7-14-29-16-19-20(31-17(3)26)21(30-15-8-2)22(33-24(27)25(4,5)6)23(32-19)34(28)18-12-10-9-11-13-18/h7-13,19-23H,1-2,14-16H2,3-6H3/t19-,20+,21+,22-,23+,34?/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 494.61 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11005536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).