[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C28H32O12 — CID 10745449

IUPAC[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCOc1ccc(CCC(=O)c2c(OC(C)=O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C28H32O12/c1-15(30)36-21-6-5-7-22(24(21)20(33)13-10-18-8-11-19(35-4)12-9-18)39-28-27(38-17(3)32)26(37-16(2)31)25(34)23(14-29)40-28/h5-9,11-12,23,25-29,34H,10,13-14H2,1-4H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyVMONBKPWQDFVRH-TWHDSSIESA-N
MW560.55 g/mol
LogP1.76
Rot. Bonds11

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 10745449) has the molecular formula C28H32O12 and a molecular weight of 560.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID10745449
Molecular FormulaC28H32O12
Molecular Weight560.55 g/mol
Exact Mass560.19
IUPAC Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCOc1ccc(CCC(=O)c2c(OC(C)=O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C28H32O12/c1-15(30)36-21-6-5-7-22(24(21)20(33)13-10-18-8-11-19(35-4)12-9-18)39-28-27(38-17(3)32)26(37-16(2)31)25(34)23(14-29)40-28/h5-9,11-12,23,25-29,34H,10,13-14H2,1-4H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyVMONBKPWQDFVRH-TWHDSSIESA-N
XLogP1.76
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10722720
1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 67658778
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 10203155
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 10745449) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is COc1ccc(CCC(=O)c2c(OC(C)=O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is VMONBKPWQDFVRH-TWHDSSIESA-N. The full InChI is InChI=1S/C28H32O12/c1-15(30)36-21-6-5-7-22(24(21)20(33)13-10-18-8-11-19(35-4)12-9-18)39-28-27(38-17(3)32)26(37-16(2)31)25(34)23(14-29)40-28/h5-9,11-12,23,25-29,34H,10,13-14H2,1-4H3/t23-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 560.55 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 10745449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).