[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol

C16H32O4Si — CID 10064379

IUPAC[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2OCCC[C@@H]2O[C@@H]1CO
InChIInChI=1S/C16H32O4Si/c1-16(2,3)21(4,5)20-14-9-8-12-13(7-6-10-18-12)19-15(14)11-17/h12-15,17H,6-11H2,1-5H3/t12-,13+,14+,15-/m1/s1
InChIKeyBLWQDGHDXVYCKA-CBBWQLFWSA-N
MW316.51 g/mol
LogP3.10
Rot. Bonds3

About [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol

[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol (PubChem CID 10064379) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol
PubChem CID10064379
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2OCCC[C@@H]2O[C@@H]1CO
InChIInChI=1S/C16H32O4Si/c1-16(2,3)21(4,5)20-14-9-8-12-13(7-6-10-18-12)19-15(14)11-17/h12-15,17H,6-11H2,1-5H3/t12-,13+,14+,15-/m1/s1
InChIKeyBLWQDGHDXVYCKA-CBBWQLFWSA-N
XLogP3.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol (CID 10064379) is [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2OCCC[C@@H]2O[C@@H]1CO.
What is the InChIKey of [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol?
The InChIKey is BLWQDGHDXVYCKA-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-16(2,3)21(4,5)20-14-9-8-12-13(7-6-10-18-12)19-15(14)11-17/h12-15,17H,6-11H2,1-5H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol?
[(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol has a molecular weight of 316.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]methanol is sourced from PubChem (CID 10064379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).