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

C23H42O5Si — CID 11201151

IUPAC[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H42O5Si/c1-8-9-10-11-12-13-14-20(24)27-18-15-16-25-19-17-26-29(22(2,3)4,23(5,6)7)28-21(18)19/h15-16,18-19,21H,8-14,17H2,1-7H3/t18-,19-,21+/m1/s1
InChIKeyWMMIWKHRSZBKAP-SBHAEUEKSA-N
MW426.67 g/mol
LogP6.02
Rot. Bonds8

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

[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate (PubChem CID 11201151) has the molecular formula C23H42O5Si and a molecular weight of 426.67 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] nonanoate.

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] nonanoate
PubChem CID11201151
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H42O5Si/c1-8-9-10-11-12-13-14-20(24)27-18-15-16-25-19-17-26-29(22(2,3)4,23(5,6)7)28-21(18)19/h15-16,18-19,21H,8-14,17H2,1-7H3/t18-,19-,21+/m1/s1
InChIKeyWMMIWKHRSZBKAP-SBHAEUEKSA-N
XLogP6.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 56.02
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] nonanoate 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-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
CID 11165843
(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,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] nonanoate?
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] nonanoate (CID 11201151) is [(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate.
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] nonanoate?
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] nonanoate is CCCCCCCCC(=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] nonanoate?
The InChIKey is WMMIWKHRSZBKAP-SBHAEUEKSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-8-9-10-11-12-13-14-20(24)27-18-15-16-25-19-17-26-29(22(2,3)4,23(5,6)7)28-21(18)19/h15-16,18-19,21H,8-14,17H2,1-7H3/t18-,19-,21+/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] nonanoate?
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate has a molecular weight of 426.67 g/mol, XLogP of 6.02, 8 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] nonanoate is sourced from PubChem (CID 11201151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).