[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate

C27H33NO7S — CID 58654945

IUPAC[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1C(NC(C)=O)[C@H](Sc2ccc(OC)cc2)OC(COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C27H33NO7S/c1-5-15-33-26-24(28-18(2)29)27(36-22-13-11-21(31-4)12-14-22)35-23(25(26)34-19(3)30)17-32-16-20-9-7-6-8-10-20/h5-14,23-27H,1,15-17H2,2-4H3,(H,28,29)/t23?,24?,25-,26+,27-/m0/s1
InChIKeyBSAALCDUUPHTBH-DTZJTSAQSA-N
MW515.63 g/mol
LogP3.74
Rot. Bonds12

About [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate

[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 58654945) has the molecular formula C27H33NO7S and a molecular weight of 515.63 g/mol. Its IUPAC name is [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate
PubChem CID58654945
Molecular FormulaC27H33NO7S
Molecular Weight515.63 g/mol
Exact Mass515.20
IUPAC Name[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1C(NC(C)=O)[C@H](Sc2ccc(OC)cc2)OC(COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C27H33NO7S/c1-5-15-33-26-24(28-18(2)29)27(36-22-13-11-21(31-4)12-14-22)35-23(25(26)34-19(3)30)17-32-16-20-9-7-6-8-10-20/h5-14,23-27H,1,15-17H2,2-4H3,(H,28,29)/t23?,24?,25-,26+,27-/m0/s1
InChIKeyBSAALCDUUPHTBH-DTZJTSAQSA-N
XLogP3.74
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,6R)-4-[4-[(2S,4R,5R)-3-acetamido-5-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxybut-2-enoxy]-3,6-diacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 90991917
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[(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,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
1-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propan-2-one
CID 101352641
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
2-[(2S,3R,4R,5S,6R)-2-(4-methoxyphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetaldehyde
CID 101352639
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate (CID 58654945) is [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@@H]1C(NC(C)=O)[C@H](Sc2ccc(OC)cc2)OC(COCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is BSAALCDUUPHTBH-DTZJTSAQSA-N. The full InChI is InChI=1S/C27H33NO7S/c1-5-15-33-26-24(28-18(2)29)27(36-22-13-11-21(31-4)12-14-22)35-23(25(26)34-19(3)30)17-32-16-20-9-7-6-8-10-20/h5-14,23-27H,1,15-17H2,2-4H3,(H,28,29)/t23?,24?,25-,26+,27-/m0/s1.
What are the key properties of [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate?
[(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 515.63 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-5-acetamido-6-(4-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 58654945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).