methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate

C43H44O13Si — CID 171382399

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate (PubChem CID 171382399) has the molecular formula C43H44O13Si and a molecular weight of 796.90 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate
• PubChem CID: 171382399
• Molecular Formula: C43H44O13Si
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.26
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)oc2cc(O[Si](CC(C)(C)C)(c4ccccc4)c4ccccc4)ccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C43H44O13Si/c1-25(44)50-36-37(51-26(2)45)39(52-27(3)46)42(55-38(36)41(48)49-7)53-28-18-20-32-33-21-19-29(23-35(33)54-40(47)34(32)22-28)56-57(24-43(4,5)6,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-23,36-39,42H,24H2,1-7H3/t36-,37-,38-,39+,42+/m0/s1
• InChIKey: KQVUZEHBRBUEPR-UGOVMYJZSA-N
• XLogP: 5.20
• TPSA: 163.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate (CID 171382399) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)oc2cc(O[Si](CC(C)(C)C)(c4ccccc4)c4ccccc4)ccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate?

The InChIKey is KQVUZEHBRBUEPR-UGOVMYJZSA-N. The full InChI is InChI=1S/C43H44O13Si/c1-25(44)50-36-37(51-26(2)45)39(52-27(3)46)42(55-38(36)41(48)49-7)53-28-18-20-32-33-21-19-29(23-35(33)54-40(47)34(32)22-28)56-57(24-43(4,5)6,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-23,36-39,42H,24H2,1-7H3/t36-,37-,38-,39+,42+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate has a molecular weight of 796.90 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[2,2-dimethylpropyl(diphenyl)silyl]oxy-6-oxobenzo[c]chromen-8-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 171382399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).