(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one

C40H56O9Si — CID 11763978

IUPAC(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3/C=C\CC(=O)[C@H](C[C@H]4O[C@@H](COCc5ccccc5)[C@H](OCc5ccccc5)C[C@@H]4O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C40H56O9Si/c1-39(2,3)50(40(4,5)6)45-26-38-36(49-50)22-35-31(46-38)19-13-18-29(41)32(47-35)21-33-30(42)20-34(44-24-28-16-11-8-12-17-28)37(48-33)25-43-23-27-14-9-7-10-15-27/h7-17,19,30-38,42H,18,20-26H2,1-6H3/b19-13-/t30-,31-,32-,33+,34+,35+,36-,37-,38+/m0/s1
InChIKeyXUVUVCRAEMXOOC-JCTAXVBPSA-N
MW708.97 g/mol
LogP6.60
Rot. Bonds9

About (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one

(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one (PubChem CID 11763978) has the molecular formula C40H56O9Si and a molecular weight of 708.97 g/mol. Its IUPAC name is (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one.

Molecular Properties

Compound Name(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one
PubChem CID11763978
Molecular FormulaC40H56O9Si
Molecular Weight708.97 g/mol
Exact Mass708.37
IUPAC Name(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3/C=C\CC(=O)[C@H](C[C@H]4O[C@@H](COCc5ccccc5)[C@H](OCc5ccccc5)C[C@@H]4O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C40H56O9Si/c1-39(2,3)50(40(4,5)6)45-26-38-36(49-50)22-35-31(46-38)19-13-18-29(41)32(47-35)21-33-30(42)20-34(44-24-28-16-11-8-12-17-28)37(48-33)25-43-23-27-14-9-7-10-15-27/h7-17,19,30-38,42H,18,20-26H2,1-6H3/b19-13-/t30-,31-,32-,33+,34+,35+,36-,37-,38+/m0/s1
InChIKeyXUVUVCRAEMXOOC-JCTAXVBPSA-N
XLogP6.60
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one with MolForge

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Related Compounds

(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane
CID 122207089
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 11051208
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
CID 165344540
(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 11973331
(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol
CID 134922663
(2R,3S,6R)-6-[dimethyl(phenyl)silyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
CID 10928642
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
triphenyl-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]phosphanium
CID 11828410
3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
CID 135078072

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one?
The IUPAC name of (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one (CID 11763978) is (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one.
What is the SMILES notation for (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one?
The canonical SMILES for (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3/C=C\CC(=O)[C@H](C[C@H]4O[C@@H](COCc5ccccc5)[C@H](OCc5ccccc5)C[C@@H]4O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one?
The InChIKey is XUVUVCRAEMXOOC-JCTAXVBPSA-N. The full InChI is InChI=1S/C40H56O9Si/c1-39(2,3)50(40(4,5)6)45-26-38-36(49-50)22-35-31(46-38)19-13-18-29(41)32(47-35)21-33-30(42)20-34(44-24-28-16-11-8-12-17-28)37(48-33)25-43-23-27-14-9-7-10-15-27/h7-17,19,30-38,42H,18,20-26H2,1-6H3/b19-13-/t30-,31-,32-,33+,34+,35+,36-,37-,38+/m0/s1.
What are the key properties of (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one?
(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one has a molecular weight of 708.97 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one is sourced from PubChem (CID 11763978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).