(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione

C46H56O7Si — CID 11600222

IUPAC(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione
SMILESC[C@@H](CCC#CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[C@H](OCc1ccccc1)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C46H56O7Si/c1-36(44(50)32-45(52-34-38-22-11-6-12-23-38)43(49)29-30-51-33-37-20-9-5-10-21-37)19-17-18-24-39(47)31-40(48)35-53-54(46(2,3)4,41-25-13-7-14-26-41)42-27-15-8-16-28-42/h5-16,20-23,25-28,36,40,43,45,48-49H,17,19,29-35H2,1-4H3/t36-,40-,43-,45-/m0/s1
InChIKeyKHXSNKBAKNCAJV-SEOVWKDHSA-N
MW749.03 g/mol
LogP6.82
Rot. Bonds21

About (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione

(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione (PubChem CID 11600222) has the molecular formula C46H56O7Si and a molecular weight of 749.03 g/mol. Its IUPAC name is (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione.

Molecular Properties

Compound Name(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione
PubChem CID11600222
Molecular FormulaC46H56O7Si
Molecular Weight749.03 g/mol
Exact Mass748.38
IUPAC Name(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione
SMILESC[C@@H](CCC#CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[C@H](OCc1ccccc1)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C46H56O7Si/c1-36(44(50)32-45(52-34-38-22-11-6-12-23-38)43(49)29-30-51-33-37-20-9-5-10-21-37)19-17-18-24-39(47)31-40(48)35-53-54(46(2,3)4,41-25-13-7-14-26-41)42-27-15-8-16-28-42/h5-16,20-23,25-28,36,40,43,45,48-49H,17,19,29-35H2,1-4H3/t36-,40-,43-,45-/m0/s1
InChIKeyKHXSNKBAKNCAJV-SEOVWKDHSA-N
XLogP6.82
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione with MolForge

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Related Compounds

(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,4-bis(phenylmethoxy)butan-2-ol
CID 15829737
(4S,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-ethoxy-6-methyl-5-phenylmethoxyhept-1-yn-4-ol
CID 11016890
(2S,4R,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11168321
(2S,4R,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4-dimethyl-1-phenylmethoxyheptan-3-one
CID 11352887
(2S,4R,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
CID 11432582
(2S,4R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,6-trimethyl-1-phenylmethoxyheptan-3-one
CID 12169972
(4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-5-phenylmethoxyheptane-2,3-dione
CID 16006967
(4S,5R)-1-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexan-2-one
CID 23635461
(2S)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-8-phenylmethoxyoct-5-yn-4-one
CID 46837810
benzyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 100991053
(E,2R,4R,5R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methoxy-2,6,8-trimethyl-1-phenylmethoxynon-6-en-3-one
CID 101651563
(2S,5R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,4,4-trimethyl-1-phenylmethoxyheptan-3-one
CID 102198237

Frequently Asked Questions

What is the IUPAC name of (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione?
The IUPAC name of (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione (CID 11600222) is (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione.
What is the SMILES notation for (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione?
The canonical SMILES for (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione is C[C@@H](CCC#CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C[C@H](OCc1ccccc1)[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione?
The InChIKey is KHXSNKBAKNCAJV-SEOVWKDHSA-N. The full InChI is InChI=1S/C46H56O7Si/c1-36(44(50)32-45(52-34-38-22-11-6-12-23-38)43(49)29-30-51-33-37-20-9-5-10-21-37)19-17-18-24-39(47)31-40(48)35-53-54(46(2,3)4,41-25-13-7-14-26-41)42-27-15-8-16-28-42/h5-16,20-23,25-28,36,40,43,45,48-49H,17,19,29-35H2,1-4H3/t36-,40-,43-,45-/m0/s1.
What are the key properties of (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione?
(2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione has a molecular weight of 749.03 g/mol, XLogP of 6.82, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,12S,13S)-1-[tert-butyl(diphenyl)silyl]oxy-2,13-dihydroxy-9-methyl-12,15-bis(phenylmethoxy)pentadec-5-yne-4,10-dione is sourced from PubChem (CID 11600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).