[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate

C37H46O17 — CID 14521037

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1cc(C[C@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]2CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C37H46O17/c1-18(38)50-31-17-49-37(36(54-22(5)42)35(31)53-21(4)41)48-16-26-25(10-23-11-27(43-6)33(51-19(2)39)28(12-23)44-7)15-47-32(26)24-13-29(45-8)34(52-20(3)40)30(14-24)46-9/h11-14,25-26,31-32,35-37H,10,15-17H2,1-9H3/t25-,26-,31+,32+,35-,36+,37+/m0/s1
InChIKeyNWZIXGZGTUWMTK-KRXRAMSXSA-N
MW762.76 g/mol
LogP3.29
Rot. Bonds15

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate (PubChem CID 14521037) has the molecular formula C37H46O17 and a molecular weight of 762.76 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate
PubChem CID14521037
Molecular FormulaC37H46O17
Molecular Weight762.76 g/mol
Exact Mass762.27
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1cc(C[C@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]2CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C37H46O17/c1-18(38)50-31-17-49-37(36(54-22(5)42)35(31)53-21(4)41)48-16-26-25(10-23-11-27(43-6)33(51-19(2)39)28(12-23)44-7)15-47-32(26)24-13-29(45-8)34(52-20(3)40)30(14-24)46-9/h11-14,25-26,31-32,35-37H,10,15-17H2,1-9H3/t25-,26-,31+,32+,35-,36+,37+/m0/s1
InChIKeyNWZIXGZGTUWMTK-KRXRAMSXSA-N
XLogP3.29
TPSA196.11 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate (CID 14521037) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate is COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)[C@H]2CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is NWZIXGZGTUWMTK-KRXRAMSXSA-N. The full InChI is InChI=1S/C37H46O17/c1-18(38)50-31-17-49-37(36(54-22(5)42)35(31)53-21(4)41)48-16-26-25(10-23-11-27(43-6)33(51-19(2)39)28(12-23)44-7)15-47-32(26)24-13-29(45-8)34(52-20(3)40)30(14-24)46-9/h11-14,25-26,31-32,35-37H,10,15-17H2,1-9H3/t25-,26-,31+,32+,35-,36+,37+/m0/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 762.76 g/mol, XLogP of 3.29, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R)-2-(4-acetyloxy-3,5-dimethoxyphenyl)-4-[(4-acetyloxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 14521037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).