[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate

C36H34O15 — CID 118282704

IUPAC[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate
SMILESCC(=O)Oc1cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(C)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1C
InChIInChI=1S/C36H34O15/c1-16-9-29(46-20(5)39)26-15-33(51-36(43)25-13-27(44-18(3)37)17(2)28(14-25)45-19(4)38)34(50-30(26)10-16)24-11-31(47-21(6)40)35(49-23(8)42)32(12-24)48-22(7)41/h9-14,33-34H,15H2,1-8H3/t33-,34-/m1/s1
InChIKeyKKXUJAYVFZZUKP-KKLWWLSJSA-N
MW706.65 g/mol
LogP4.76
Rot. Bonds9

About [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate

[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate (PubChem CID 118282704) has the molecular formula C36H34O15 and a molecular weight of 706.65 g/mol. Its IUPAC name is [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate
PubChem CID118282704
Molecular FormulaC36H34O15
Molecular Weight706.65 g/mol
Exact Mass706.19
IUPAC Name[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate
SMILESCC(=O)Oc1cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(C)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1C
InChIInChI=1S/C36H34O15/c1-16-9-29(46-20(5)39)26-15-33(51-36(43)25-13-27(44-18(3)37)17(2)28(14-25)45-19(4)38)34(50-30(26)10-16)24-11-31(47-21(6)40)35(49-23(8)42)32(12-24)48-22(7)41/h9-14,33-34H,15H2,1-8H3/t33-,34-/m1/s1
InChIKeyKKXUJAYVFZZUKP-KKLWWLSJSA-N
XLogP4.76
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate?
The IUPAC name of [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate (CID 118282704) is [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate.
What is the SMILES notation for [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate?
The canonical SMILES for [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate is CC(=O)Oc1cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(C)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1C.
What is the InChIKey of [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate?
The InChIKey is KKXUJAYVFZZUKP-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H34O15/c1-16-9-29(46-20(5)39)26-15-33(51-36(43)25-13-27(44-18(3)37)17(2)28(14-25)45-19(4)38)34(50-30(26)10-16)24-11-31(47-21(6)40)35(49-23(8)42)32(12-24)48-22(7)41/h9-14,33-34H,15H2,1-8H3/t33-,34-/m1/s1.
What are the key properties of [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate?
[(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate has a molecular weight of 706.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-acetyloxy-7-methyl-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-diacetyloxy-4-methylbenzoate is sourced from PubChem (CID 118282704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).