(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

C30H50O7Si — CID 10007740

IUPAC(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
SMILESCCCCC1=C(OC(C)C)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/C30H50O7Si/c1-11-12-13-21-27(31)23-15-34-29-22(26(23)28(32)30(21)36-17(2)3)14-25(33-10)37-24(29)16-35-38(18(4)5,19(6)7)20(8)9/h17-20,22,24-25,29H,11-16H2,1-10H3/t22-,24-,25+,29+/m1/s1
InChIKeyXRTRLABBSNDADI-OAWVOVMNSA-N
MW550.81 g/mol
LogP6.27
Rot. Bonds12

About (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

(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 (PubChem CID 10007740) has the molecular formula C30H50O7Si and a molecular weight of 550.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10007740
Molecular FormulaC30H50O7Si
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Name(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
SMILESCCCCC1=C(OC(C)C)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/C30H50O7Si/c1-11-12-13-21-27(31)23-15-34-29-22(26(23)28(32)30(21)36-17(2)3)14-25(33-10)37-24(29)16-35-38(18(4)5,19(6)7)20(8)9/h17-20,22,24-25,29H,11-16H2,1-10H3/t22-,24-,25+,29+/m1/s1
InChIKeyXRTRLABBSNDADI-OAWVOVMNSA-N
XLogP6.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 56.27
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-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 with MolForge

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Related Compounds

ethyl (6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-methyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 11235666
ethyl (5S,6S,8R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 102210198
Ethyl 10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 134969858
(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
(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
dimethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
CID 54672631
ethyl (5R,6R,8S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-8-propan-2-yl-1,7-dioxaspiro[5.5]undec-2-ene-2-carboxylate
CID 102210199
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1=C(OC(C)C)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-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?
The InChIKey is XRTRLABBSNDADI-OAWVOVMNSA-N. The full InChI is InChI=1S/C30H50O7Si/c1-11-12-13-21-27(31)23-15-34-29-22(26(23)28(32)30(21)36-17(2)3)14-25(33-10)37-24(29)16-35-38(18(4)5,19(6)7)20(8)9/h17-20,22,24-25,29H,11-16H2,1-10H3/t22-,24-,25+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.81 g/mol, XLogP of 6.27, 12 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-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 is sourced from PubChem (CID 10007740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).