[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate

C22H40O5Si — CID 11165843

IUPAC[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C22H40O5Si/c1-8-9-10-11-12-13-19(23)26-17-14-15-24-18-16-25-28(21(2,3)4,22(5,6)7)27-20(17)18/h14-15,17-18,20H,8-13,16H2,1-7H3/t17-,18-,20+/m1/s1
InChIKeyLQTNOEYOUBJVOE-GGPKGHCWSA-N
MW412.64 g/mol
LogP5.63
Rot. Bonds7

About [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate

[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate (PubChem CID 11165843) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate.

Molecular Properties

Compound Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
PubChem CID11165843
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C22H40O5Si/c1-8-9-10-11-12-13-19(23)26-17-14-15-24-18-16-25-28(21(2,3)4,22(5,6)7)27-20(17)18/h14-15,17-18,20H,8-13,16H2,1-7H3/t17-,18-,20+/m1/s1
InChIKeyLQTNOEYOUBJVOE-GGPKGHCWSA-N
XLogP5.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
CID 134983284
(4aR,8R,8aS)-2,2-ditert-butyl-8-non-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 11429790
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] hexadecanoate
CID 101724313
(4aR,8R,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 101724314
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2,2-dimethylpropanoate
CID 135033709
methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-4-methylideneoxan-2-yl]acetate
CID 149648071
methyl 2-[(2S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-4-methylideneoxan-2-yl]acetate
CID 173794842
[1-[Tert-butyl(dimethyl)silyl]oxy-3-hexadec-1-en-3-yloxypropan-2-yl] hexadecanoate
CID 11039643
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate
CID 11201151
(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 11249448
(4aR,8R,8aS)-2,2-ditert-butyl-8-dec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 11487089
[(4aR,8S,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] hexadecanoate
CID 21576320

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate?
The IUPAC name of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate (CID 11165843) is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate.
What is the SMILES notation for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate?
The canonical SMILES for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate is CCCCCCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate?
The InChIKey is LQTNOEYOUBJVOE-GGPKGHCWSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-8-9-10-11-12-13-19(23)26-17-14-15-24-18-16-25-28(21(2,3)4,22(5,6)7)27-20(17)18/h14-15,17-18,20H,8-13,16H2,1-7H3/t17-,18-,20+/m1/s1.
What are the key properties of [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate?
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate has a molecular weight of 412.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate is sourced from PubChem (CID 11165843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).