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

C29H28O12 — CID 11284483

IUPAC[(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C29H28O12/c1-12-26(40-13(2)30)24(31)25(32)29(39-12)41-27-16-9-20(35-4)19(34-3)8-15(16)22(23-17(27)10-36-28(23)33)14-5-6-18-21(7-14)38-11-37-18/h5-9,12,24-26,29,31-32H,10-11H2,1-4H3/t12-,24-,25-,26+,29+/m0/s1
InChIKeyHJHZDTVOGKTIQP-MHRHUJCJSA-N
MW568.53 g/mol
LogP2.70
Rot. Bonds6

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

[(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11284483) has the molecular formula C29H28O12 and a molecular weight of 568.53 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID11284483
Molecular FormulaC29H28O12
Molecular Weight568.53 g/mol
Exact Mass568.16
IUPAC Name[(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCOc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C29H28O12/c1-12-26(40-13(2)30)24(31)25(32)29(39-12)41-27-16-9-20(35-4)19(34-3)8-15(16)22(23-17(27)10-36-28(23)33)14-5-6-18-21(7-14)38-11-37-18/h5-9,12,24-26,29,31-32H,10-11H2,1-4H3/t12-,24-,25-,26+,29+/m0/s1
InChIKeyHJHZDTVOGKTIQP-MHRHUJCJSA-N
XLogP2.70
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 11284483) is [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is HJHZDTVOGKTIQP-MHRHUJCJSA-N. The full InChI is InChI=1S/C29H28O12/c1-12-26(40-13(2)30)24(31)25(32)29(39-12)41-27-16-9-20(35-4)19(34-3)8-15(16)22(23-17(27)10-36-28(23)33)14-5-6-18-21(7-14)38-11-37-18/h5-9,12,24-26,29,31-32H,10-11H2,1-4H3/t12-,24-,25-,26+,29+/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 568.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11284483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).