(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

C26H40O7Si — CID 10051355

IUPAC(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
SMILESC=CC1=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/C26H40O7Si/c1-10-17-23(27)19-12-31-25-18(22(19)24(28)26(17)30-9)11-21(29-8)33-20(25)13-32-34(14(2)3,15(4)5)16(6)7/h10,14-16,18,20-21,25H,1,11-13H2,2-9H3/t18-,20-,21+,25+/m1/s1
InChIKeyNMDIPBCCIASUNO-ZHBILRMLSA-N
MW492.69 g/mol
LogP4.49
Rot. Bonds9

About (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

(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 (PubChem CID 10051355) has the molecular formula C26H40O7Si and a molecular weight of 492.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10051355
Molecular FormulaC26H40O7Si
Molecular Weight492.69 g/mol
Exact Mass492.25
IUPAC Name(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
SMILESC=CC1=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/C26H40O7Si/c1-10-17-23(27)19-12-31-25-18(22(19)24(28)26(17)30-9)11-21(29-8)33-20(25)13-32-34(14(2)3,15(4)5)16(6)7/h10,14-16,18,20-21,25H,1,11-13H2,2-9H3/t18-,20-,21+,25+/m1/s1
InChIKeyNMDIPBCCIASUNO-ZHBILRMLSA-N
XLogP4.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (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 with MolForge

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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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1=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)-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?
The InChIKey is NMDIPBCCIASUNO-ZHBILRMLSA-N. The full InChI is InChI=1S/C26H40O7Si/c1-10-17-23(27)19-12-31-25-18(22(19)24(28)26(17)30-9)11-21(29-8)33-20(25)13-32-34(14(2)3,15(4)5)16(6)7/h10,14-16,18,20-21,25H,1,11-13H2,2-9H3/t18-,20-,21+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10051355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).