[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate

C25H48O8Si — CID 10864075

IUPAC[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H]2OCO[C@H](COC(=O)C(C)(C)C)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C25H48O8Si/c1-23(2,3)22(27)29-14-17-19-20(31-15-30-17)21(28-9)25(7,8)18(33-19)12-16(26)13-32-34(10,11)24(4,5)6/h16-21,26H,12-15H2,1-11H3/t16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyYMFCWZVPGITOJT-LDIYZUBKSA-N
MW504.74 g/mol
LogP3.90
Rot. Bonds8

About [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate

[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10864075) has the molecular formula C25H48O8Si and a molecular weight of 504.74 g/mol. Its IUPAC name is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID10864075
Molecular FormulaC25H48O8Si
Molecular Weight504.74 g/mol
Exact Mass504.31
IUPAC Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H]2OCO[C@H](COC(=O)C(C)(C)C)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C25H48O8Si/c1-23(2,3)22(27)29-14-17-19-20(31-15-30-17)21(28-9)25(7,8)18(33-19)12-16(26)13-32-34(10,11)24(4,5)6/h16-21,26H,12-15H2,1-11H3/t16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyYMFCWZVPGITOJT-LDIYZUBKSA-N
XLogP3.90
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate (CID 10864075) is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1[C@H]2OCO[C@H](COC(=O)C(C)(C)C)[C@H]2O[C@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YMFCWZVPGITOJT-LDIYZUBKSA-N. The full InChI is InChI=1S/C25H48O8Si/c1-23(2,3)22(27)29-14-17-19-20(31-15-30-17)21(28-9)25(7,8)18(33-19)12-16(26)13-32-34(10,11)24(4,5)6/h16-21,26H,12-15H2,1-11H3/t16-,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate?
[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 504.74 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10864075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).