3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate

C42H82O8Si2 — CID 11967133

IUPAC3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCOC(=O)C(C)(C)C)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C42H82O8Si2/c1-27(2)51(28(3)4,29(5)6)46-24-17-19-33-25-37(50-52(30(7)8,31(9)10)32(11)12)39-36(47-33)26-38-42(16,49-39)22-21-34(43)35(48-38)20-18-23-45-40(44)41(13,14)15/h27-39,43H,17-26H2,1-16H3/t33-,34+,35-,36-,37+,38+,39-,42-/m1/s1
InChIKeyHIBHFXUHVDZBFX-JQJLMOJJSA-N
MW771.28 g/mol
LogP10.50
Rot. Bonds17

About 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate

3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate (PubChem CID 11967133) has the molecular formula C42H82O8Si2 and a molecular weight of 771.28 g/mol. Its IUPAC name is 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
PubChem CID11967133
Molecular FormulaC42H82O8Si2
Molecular Weight771.28 g/mol
Exact Mass770.55
IUPAC Name3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCOC(=O)C(C)(C)C)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C42H82O8Si2/c1-27(2)51(28(3)4,29(5)6)46-24-17-19-33-25-37(50-52(30(7)8,31(9)10)32(11)12)39-36(47-33)26-38-42(16,49-39)22-21-34(43)35(48-38)20-18-23-45-40(44)41(13,14)15/h27-39,43H,17-26H2,1-16H3/t33-,34+,35-,36-,37+,38+,39-,42-/m1/s1
InChIKeyHIBHFXUHVDZBFX-JQJLMOJJSA-N
XLogP10.50
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.28
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl-[3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propoxy]-dimethylsilane
CID 100923567
methyl 3-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-3-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
CID 102149616
2-[(2R,3S,6R,8S,11R)-11-iodo-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethyl 2,2-dimethylpropanoate
CID 11239097
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
3-[(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl acetate
CID 11388218
(2R,3S,4aR,6S,8S,8aR)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-3-ol
CID 10898064
3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 15785513
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
CID 11707780
3-[(3aR,5R,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 123955181
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate (CID 11967133) is 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate is CC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCOC(=O)C(C)(C)C)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C.
What is the InChIKey of 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is HIBHFXUHVDZBFX-JQJLMOJJSA-N. The full InChI is InChI=1S/C42H82O8Si2/c1-27(2)51(28(3)4,29(5)6)46-24-17-19-33-25-37(50-52(30(7)8,31(9)10)32(11)12)39-36(47-33)26-38-42(16,49-39)22-21-34(43)35(48-38)20-18-23-45-40(44)41(13,14)15/h27-39,43H,17-26H2,1-16H3/t33-,34+,35-,36-,37+,38+,39-,42-/m1/s1.
What are the key properties of 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate?
3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 771.28 g/mol, XLogP of 10.50, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11967133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).