(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione

C25H40O8Si — CID 10255294

IUPAC(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
SMILESCOC1=C(OC)C(=O)C2=C(CO[C@H]3[C@@H]2C[C@@H](OC)O[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C25H40O8Si/c1-13(2)34(14(3)4,15(5)6)32-12-18-23-16(10-19(28-7)33-18)20-17(11-31-23)21(26)24(29-8)25(30-9)22(20)27/h13-16,18-19,23H,10-12H2,1-9H3/t16-,18-,19+,23+/m1/s1
InChIKeyZUWIDGJOXFKSQY-NZQNYPKQSA-N
MW496.67 g/mol
LogP3.91
Rot. Bonds9

About (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione

(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione (PubChem CID 10255294) has the molecular formula C25H40O8Si and a molecular weight of 496.67 g/mol. Its IUPAC name is (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione.

Molecular Properties

Compound Name(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
PubChem CID10255294
Molecular FormulaC25H40O8Si
Molecular Weight496.67 g/mol
Exact Mass496.25
IUPAC Name(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
SMILESCOC1=C(OC)C(=O)C2=C(CO[C@H]3[C@@H]2C[C@@H](OC)O[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C25H40O8Si/c1-13(2)34(14(3)4,15(5)6)32-12-18-23-16(10-19(28-7)33-18)20-17(11-31-23)21(26)24(29-8)25(30-9)22(20)27/h13-16,18-19,23H,10-12H2,1-9H3/t16-,18-,19+,23+/m1/s1
InChIKeyZUWIDGJOXFKSQY-NZQNYPKQSA-N
XLogP3.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,4aS,10bR)-8-butyl-2-methoxy-9-propan-2-yloxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
CID 10007740
(2S,4R,4aS,10bR)-8-ethenyl-2,9-dimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
CID 10051355
(1R,2S,4R,4aS,10bR)-8-butyl-1-deuterio-2-methoxy-9-propan-2-yloxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione
CID 11757327
(2R,3R,4aR,8R,8aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 53497019
dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
CID 54672631
(2S,3S,4aR,8S,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(ethoxymethoxy)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 60195677
dimethyl (2R,3R,4R)-3-(methoxymethoxy)-3-methyl-2-pentyl-4-trimethylsilyloxy-2,4-dihydropyran-5,6-dicarboxylate
CID 122399884

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione?
The IUPAC name of (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione (CID 10255294) is (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione.
What is the SMILES notation for (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione?
The canonical SMILES for (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione is COC1=C(OC)C(=O)C2=C(CO[C@H]3[C@@H]2C[C@@H](OC)O[C@@H]3CO[Si](C(C)C)(C(C)C)C(C)C)C1=O.
What is the InChIKey of (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione?
The InChIKey is ZUWIDGJOXFKSQY-NZQNYPKQSA-N. The full InChI is InChI=1S/C25H40O8Si/c1-13(2)34(14(3)4,15(5)6)32-12-18-23-16(10-19(28-7)33-18)20-17(11-31-23)21(26)24(29-8)25(30-9)22(20)27/h13-16,18-19,23H,10-12H2,1-9H3/t16-,18-,19+,23+/m1/s1.
What are the key properties of (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione?
(2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione has a molecular weight of 496.67 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,10bR)-2,8,9-trimethoxy-4-[tri(propan-2-yl)silyloxymethyl]-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene-7,10-dione is sourced from PubChem (CID 10255294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).