(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one

C46H82O5Si3 — CID 10724041

IUPAC(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC(=O)C#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H82O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29,34-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1
InChIKeyIYLXVWBFDNQZSI-CVXPFTOQSA-N
MW799.41 g/mol
LogP12.69
Rot. Bonds25

About (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one

(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one (PubChem CID 10724041) has the molecular formula C46H82O5Si3 and a molecular weight of 799.41 g/mol. Its IUPAC name is (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one.

Molecular Properties

Compound Name(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one
PubChem CID10724041
Molecular FormulaC46H82O5Si3
Molecular Weight799.41 g/mol
Exact Mass798.55
IUPAC Name(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC(=O)C#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H82O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29,34-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1
InChIKeyIYLXVWBFDNQZSI-CVXPFTOQSA-N
XLogP12.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.41
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'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,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxysilane
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CID 153753333
[(3S,4S,5R)-3,5-dimethyl-8-phenylmethoxyoct-1-yn-4-yl]oxy-triethylsilane
CID 10667160
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
CID 10676830
(4S,5S,6R)-N-methoxy-N,4,6-trimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynamide
CID 10695331
(4S,5S,6R)-4,6-dimethyl-9-phenylmethoxy-5-triethylsilyloxynon-2-ynal
CID 10834973
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane
CID 11037853
Tert-butyl-dimethyl-(1-phenylmethoxybut-3-yn-2-yloxy)silane
CID 11044489
(3S,5S,6S)-6-methyl-1-phenylmethoxy-5-tri(propan-2-yl)silyloxyoct-7-en-3-ol
CID 11080314
(E,3R,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yne-3,5-diol
CID 11144542
(2S,3R)-2-methyl-7-phenylmethoxy-3-triethylsilyloxyheptanal
CID 11152745

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one?
The IUPAC name of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one (CID 10724041) is (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one.
What is the SMILES notation for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one?
The canonical SMILES for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one is CC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)C#CC(=O)C#C[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one?
The InChIKey is IYLXVWBFDNQZSI-CVXPFTOQSA-N. The full InChI is InChI=1S/C46H82O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29,34-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1.
What are the key properties of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one?
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one has a molecular weight of 799.41 g/mol, XLogP of 12.69, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one is sourced from PubChem (CID 10724041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).