[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

C28H44O14Si — CID 101092857

IUPAC[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H44O14Si/c1-13(29)35-21-19(17-11-33-25(39-17)23(21)37-15(3)31)41-26-24(38-16(4)32)22(36-14(2)30)20-18(40-26)12-34-43(42-20,27(5,6)7)28(8,9)10/h17-26H,11-12H2,1-10H3/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeyIPARRPLOMXTRQI-NBAXBWOSSA-N
MW632.73 g/mol
LogP2.04
Rot. Bonds6

About [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 101092857) has the molecular formula C28H44O14Si and a molecular weight of 632.73 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID101092857
Molecular FormulaC28H44O14Si
Molecular Weight632.73 g/mol
Exact Mass632.25
IUPAC Name[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H44O14Si/c1-13(29)35-21-19(17-11-33-25(39-17)23(21)37-15(3)31)41-26-24(38-16(4)32)22(36-14(2)30)20-18(40-26)12-34-43(42-20,27(5,6)7)28(8,9)10/h17-26H,11-12H2,1-10H3/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeyIPARRPLOMXTRQI-NBAXBWOSSA-N
XLogP2.04
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 101092857) is [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is IPARRPLOMXTRQI-NBAXBWOSSA-N. The full InChI is InChI=1S/C28H44O14Si/c1-13(29)35-21-19(17-11-33-25(39-17)23(21)37-15(3)31)41-26-24(38-16(4)32)22(36-14(2)30)20-18(40-26)12-34-43(42-20,27(5,6)7)28(8,9)10/h17-26H,11-12H2,1-10H3/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 632.73 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 101092857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).