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

C28H26O12 — CID 156626893

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

[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 156626893) has the molecular formula C28H26O12 and a molecular weight of 554.50 g/mol. Its IUPAC name is [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 156626893
• Molecular Formula: C28H26O12
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.14
• IUPAC Name: [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H26O12/c1-12(31)39-26-24(33)19(32)10-36-28(26)40-25-17-5-15(8-30)14(7-29)4-16(17)22(23-18(25)9-35-27(23)34)13-2-3-20-21(6-13)38-11-37-20/h2-6,19,24,26,28-30,32-33H,7-11H2,1H3/t19-,24+,26-,28?/m1/s1
• InChIKey: DYMLCLPBJRTHEG-FSBDKBNXSA-N
• XLogP: 1.28
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 156626893) is [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

The InChIKey is DYMLCLPBJRTHEG-FSBDKBNXSA-N. The full InChI is InChI=1S/C28H26O12/c1-12(31)39-26-24(33)19(32)10-36-28(26)40-25-17-5-15(8-30)14(7-29)4-16(17)22(23-18(25)9-35-27(23)34)13-2-3-20-21(6-13)38-11-37-20/h2-6,19,24,26,28-30,32-33H,7-11H2,1H3/t19-,24+,26-,28?/m1/s1.

What are the key properties of [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?

[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 554.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 156626893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).