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

C44H46O22 — CID 11491509

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C44H46O22/c1-18(45)59-32-15-55-43(40(63-22(5)49)38(32)61-20(3)47)56-16-33-37(60-19(2)46)39(62-21(4)48)41(64-23(6)50)44(65-33)66-36-26-13-30(53-8)29(52-7)12-25(26)34(35-27(36)14-54-42(35)51)24-9-10-28-31(11-24)58-17-57-28/h9-13,32-33,37-41,43-44H,14-17H2,1-8H3/t32-,33+,37-,38-,39-,40+,41+,43-,44-/m0/s1
InChIKeyKCMPAPUQLCTKBH-AJZHOZJZSA-N
MW926.83 g/mol
LogP2.99
Rot. Bonds14

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

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 11491509) has the molecular formula C44H46O22 and a molecular weight of 926.83 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID11491509
Molecular FormulaC44H46O22
Molecular Weight926.83 g/mol
Exact Mass926.25
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C44H46O22/c1-18(45)59-32-15-55-43(40(63-22(5)49)38(32)61-20(3)47)56-16-33-37(60-19(2)46)39(62-21(4)48)41(64-23(6)50)44(65-33)66-36-26-13-30(53-8)29(52-7)12-25(26)34(35-27(36)14-54-42(35)51)24-9-10-28-31(11-24)58-17-57-28/h9-13,32-33,37-41,43-44H,14-17H2,1-8H3/t32-,33+,37-,38-,39-,40+,41+,43-,44-/m0/s1
InChIKeyKCMPAPUQLCTKBH-AJZHOZJZSA-N
XLogP2.99
TPSA257.94 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 11491509) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is KCMPAPUQLCTKBH-AJZHOZJZSA-N. The full InChI is InChI=1S/C44H46O22/c1-18(45)59-32-15-55-43(40(63-22(5)49)38(32)61-20(3)47)56-16-33-37(60-19(2)46)39(62-21(4)48)41(64-23(6)50)44(65-33)66-36-26-13-30(53-8)29(52-7)12-25(26)34(35-27(36)14-54-42(35)51)24-9-10-28-31(11-24)58-17-57-28/h9-13,32-33,37-41,43-44H,14-17H2,1-8H3/t32-,33+,37-,38-,39-,40+,41+,43-,44-/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 926.83 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 11491509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).