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

C21H42O7Si — CID 10906195

IUPAC[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol
SMILESCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2CO)[C@@H](OC)C1(C)C
InChIInChI=1S/C21H42O7Si/c1-20(2,3)29(8,9)27-12-14(23-6)10-16-21(4,5)19(24-7)18-17(28-16)15(11-22)25-13-26-18/h14-19,22H,10-13H2,1-9H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyNVJAPUFGDKLGFJ-QZIZDEJHSA-N
MW434.65 g/mol
LogP2.96
Rot. Bonds8

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

[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol (PubChem CID 10906195) has the molecular formula C21H42O7Si and a molecular weight of 434.65 g/mol. Its IUPAC name is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol.

Molecular Properties

Compound Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol
PubChem CID10906195
Molecular FormulaC21H42O7Si
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC Name[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol
SMILESCO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2CO)[C@@H](OC)C1(C)C
InChIInChI=1S/C21H42O7Si/c1-20(2,3)29(8,9)27-12-14(23-6)10-16-21(4,5)19(24-7)18-17(28-16)15(11-22)25-13-26-18/h14-19,22H,10-13H2,1-9H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyNVJAPUFGDKLGFJ-QZIZDEJHSA-N
XLogP2.96
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol?
The IUPAC name of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol (CID 10906195) is [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol.
What is the SMILES notation for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol?
The canonical SMILES for [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol is CO[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2CO)[C@@H](OC)C1(C)C.
What is the InChIKey of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol?
The InChIKey is NVJAPUFGDKLGFJ-QZIZDEJHSA-N. The full InChI is InChI=1S/C21H42O7Si/c1-20(2,3)29(8,9)27-12-14(23-6)10-16-21(4,5)19(24-7)18-17(28-16)15(11-22)25-13-26-18/h14-19,22H,10-13H2,1-9H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of [(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol?
[(4R,4aR,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol has a molecular weight of 434.65 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]methanol is sourced from PubChem (CID 10906195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).