[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

C42H44O14 — CID 162868665

IUPAC[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2c1cc2c(cc1OC)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3/t37-,38-,39-,40+,41+,42-/m1/s1
InChIKeyHZKNSRSZXKJPGO-WPWLRJLRSA-N
MW772.80 g/mol
LogP6.61
Rot. Bonds12

About [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 162868665) has the molecular formula C42H44O14 and a molecular weight of 772.80 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID162868665
Molecular FormulaC42H44O14
Molecular Weight772.80 g/mol
Exact Mass772.27
IUPAC Name[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2c1cc2c(cc1OC)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3/t37-,38-,39-,40+,41+,42-/m1/s1
InChIKeyHZKNSRSZXKJPGO-WPWLRJLRSA-N
XLogP6.61
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 162868665) is [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2c1cc2c(cc1OC)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(C)=O)[C@H]2OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is HZKNSRSZXKJPGO-WPWLRJLRSA-N. The full InChI is InChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3/t37-,38-,39-,40+,41+,42-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 772.80 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 162868665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).