[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate

C33H32O14 — CID 156626925

IUPAC[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)O[C@@H]1C
InChIInChI=1S/C33H32O14/c1-14-28(44-15(2)36)30(45-16(3)37)31(46-17(4)38)33(43-14)47-29-22-8-20(11-35)19(10-34)7-21(22)26(27-23(29)12-40-32(27)39)18-5-6-24-25(9-18)42-13-41-24/h5-9,14,28,30-31,33-35H,10-13H2,1-4H3/t14-,28+,30+,31-,33?/m1/s1
InChIKeyAESBHBHLPRRVLJ-PDPUXKIJSA-N
MW652.61 g/mol
LogP2.81
Rot. Bonds8

About [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 156626925) has the molecular formula C33H32O14 and a molecular weight of 652.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
PubChem CID156626925
Molecular FormulaC33H32O14
Molecular Weight652.61 g/mol
Exact Mass652.18
IUPAC Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)O[C@@H]1C
InChIInChI=1S/C33H32O14/c1-14-28(44-15(2)36)30(45-16(3)37)31(46-17(4)38)33(43-14)47-29-22-8-20(11-35)19(10-34)7-21(22)26(27-23(29)12-40-32(27)39)18-5-6-24-25(9-18)42-13-41-24/h5-9,14,28,30-31,33-35H,10-13H2,1-4H3/t14-,28+,30+,31-,33?/m1/s1
InChIKeyAESBHBHLPRRVLJ-PDPUXKIJSA-N
XLogP2.81
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate (CID 156626925) is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The InChIKey is AESBHBHLPRRVLJ-PDPUXKIJSA-N. The full InChI is InChI=1S/C33H32O14/c1-14-28(44-15(2)36)30(45-16(3)37)31(46-17(4)38)33(43-14)47-29-22-8-20(11-35)19(10-34)7-21(22)26(27-23(29)12-40-32(27)39)18-5-6-24-25(9-18)42-13-41-24/h5-9,14,28,30-31,33-35H,10-13H2,1-4H3/t14-,28+,30+,31-,33?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 652.61 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 156626925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).