[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate

C25H33NO10 — CID 10767912

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
SMILESC=CCCC(=O)N[C@H]1[C@H](OCc2ccc(OC)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H33NO10/c1-6-7-8-21(30)26-22-24(35-17(4)29)23(34-16(3)28)20(14-32-15(2)27)36-25(22)33-13-18-9-11-19(31-5)12-10-18/h6,9-12,20,22-25H,1,7-8,13-14H2,2-5H3,(H,26,30)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyWVJUVROUONVTQL-KUEHFBCJSA-N
MW507.54 g/mol
LogP1.81
Rot. Bonds12

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate (PubChem CID 10767912) has the molecular formula C25H33NO10 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
PubChem CID10767912
Molecular FormulaC25H33NO10
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
SMILESC=CCCC(=O)N[C@H]1[C@H](OCc2ccc(OC)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H33NO10/c1-6-7-8-21(30)26-22-24(35-17(4)29)23(34-16(3)28)20(14-32-15(2)27)36-25(22)33-13-18-9-11-19(31-5)12-10-18/h6,9-12,20,22-25H,1,7-8,13-14H2,2-5H3,(H,26,30)/t20-,22-,23-,24-,25-/m1/s1
InChIKeyWVJUVROUONVTQL-KUEHFBCJSA-N
XLogP1.81
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,4R,5R,6R)-3,4-diacetyloxy-6-chloro-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
CID 10811287
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate
CID 11628729
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(hydroxymethyl)phenyl]methoxy]oxan-2-yl]methyl acetate
CID 169105681
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate (CID 10767912) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate is C=CCCC(=O)N[C@H]1[C@H](OCc2ccc(OC)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
The InChIKey is WVJUVROUONVTQL-KUEHFBCJSA-N. The full InChI is InChI=1S/C25H33NO10/c1-6-7-8-21(30)26-22-24(35-17(4)29)23(34-16(3)28)20(14-32-15(2)27)36-25(22)33-13-18-9-11-19(31-5)12-10-18/h6,9-12,20,22-25H,1,7-8,13-14H2,2-5H3,(H,26,30)/t20-,22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate has a molecular weight of 507.54 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10767912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).