(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

C18H36O5Si — CID 158777006

IUPAC(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H36O5Si/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7/h12-16,19-20H,8-11H2,1-7H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyZRWDDEKZSKCBHZ-RBZJEDDUSA-N
MW360.57 g/mol
LogP2.98
Rot. Bonds3

About (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol

(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (PubChem CID 158777006) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.

Molecular Properties

Compound Name(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
PubChem CID158777006
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
SMILESC[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H36O5Si/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7/h12-16,19-20H,8-11H2,1-7H3/t12-,13-,14+,15+,16-/m0/s1
InChIKeyZRWDDEKZSKCBHZ-RBZJEDDUSA-N
XLogP2.98
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The IUPAC name of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol (CID 158777006) is (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol.
What is the SMILES notation for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The canonical SMILES for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is C[C@@H](CCO)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
The InChIKey is ZRWDDEKZSKCBHZ-RBZJEDDUSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-12(8-9-19)16-13(20)10-14-15(22-16)11-21-24(23-14,17(2,3)4)18(5,6)7/h12-16,19-20H,8-11H2,1-7H3/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol?
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol has a molecular weight of 360.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol is sourced from PubChem (CID 158777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).