1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one

C23H42O6Si — CID 11316679

IUPAC1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
SMILESCC(=O)C[C@]1(C)O[C@@H]2CC[C@@H]3OC(C)(C)OC[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O6Si/c1-15(24)13-23(7)20(29-30(8,9)21(2,3)4)12-18-16(28-23)10-11-17-19(26-18)14-25-22(5,6)27-17/h16-20H,10-14H2,1-9H3/t16-,17+,18+,19-,20-,23+/m1/s1
InChIKeyYSTGGQNLSGDNRY-AGKSVDAPSA-N
MW442.67 g/mol
LogP4.60
Rot. Bonds4

About 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one

1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one (PubChem CID 11316679) has the molecular formula C23H42O6Si and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
PubChem CID11316679
Molecular FormulaC23H42O6Si
Molecular Weight442.67 g/mol
Exact Mass442.28
IUPAC Name1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one
SMILESCC(=O)C[C@]1(C)O[C@@H]2CC[C@@H]3OC(C)(C)OC[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O6Si/c1-15(24)13-23(7)20(29-30(8,9)21(2,3)4)12-18-16(28-23)10-11-17-19(26-18)14-25-22(5,6)27-17/h16-20H,10-14H2,1-9H3/t16-,17+,18+,19-,20-,23+/m1/s1
InChIKeyYSTGGQNLSGDNRY-AGKSVDAPSA-N
XLogP4.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one with MolForge

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Related Compounds

(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
(2S)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 101368660
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
(2R)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 135079130
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 157141482
2-[(4S,6S,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]acetaldehyde
CID 10907677
(1S,3R,6S,7R,9S,12R,14S,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 10930223
(1S,3R,6S,7R,9S,12R,14R,17S,19R)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-15-one
CID 11039470
(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
CID 11813931
2-[(4R,6R,8R,10S,13R)-13-methyl-13-triethylsilyloxy-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]acetaldehyde
CID 24851042
(2S)-2-[(5aR,7S,8S,9aR)-2,2-dimethyl-8-triethylsilyloxy-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 42603532
4-[(2S,3R,5S,6R)-5-(methoxymethoxy)-6-(methoxymethoxymethyl)-6-methyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]butan-2-one
CID 44129866

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one?
The IUPAC name of 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one (CID 11316679) is 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one?
The canonical SMILES for 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one is CC(=O)C[C@]1(C)O[C@@H]2CC[C@@H]3OC(C)(C)OC[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one?
The InChIKey is YSTGGQNLSGDNRY-AGKSVDAPSA-N. The full InChI is InChI=1S/C23H42O6Si/c1-15(24)13-23(7)20(29-30(8,9)21(2,3)4)12-18-16(28-23)10-11-17-19(26-18)14-25-22(5,6)27-17/h16-20H,10-14H2,1-9H3/t16-,17+,18+,19-,20-,23+/m1/s1.
What are the key properties of 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one?
1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one has a molecular weight of 442.67 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,8S,11R,13S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,6,13-trimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-yl]propan-2-one is sourced from PubChem (CID 11316679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).