6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

C43H84O7Si3 — CID 56964602

IUPAC6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@](C)(CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)[C@H](C)CC[C@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C43H84O7Si3/c1-17-51(18-2,19-3)49-40(36(13)25-26-37(44)29-38(45)30-39-31-41(46)48-42(14,15)47-39)32-43(16,50-52(20-4,21-5)22-6)27-23-24-28-53(33(7)8,34(9)10)35(11)12/h31,33-38,40,44-45H,17-23,25-27,29-30,32H2,1-16H3/t36-,37+,38-,40+,43-/m1/s1
InChIKeyHZGFNBGRUJVBAV-ANTXOTEJSA-N
MW797.40 g/mol
LogP11.66
Rot. Bonds25

About 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 56964602) has the molecular formula C43H84O7Si3 and a molecular weight of 797.40 g/mol. Its IUPAC name is 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID56964602
Molecular FormulaC43H84O7Si3
Molecular Weight797.40 g/mol
Exact Mass796.55
IUPAC Name6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@](C)(CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)[C@H](C)CC[C@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C43H84O7Si3/c1-17-51(18-2,19-3)49-40(36(13)25-26-37(44)29-38(45)30-39-31-41(46)48-42(14,15)47-39)32-43(16,50-52(20-4,21-5)22-6)27-23-24-28-53(33(7)8,34(9)10)35(11)12/h31,33-38,40,44-45H,17-23,25-27,29-30,32H2,1-16H3/t36-,37+,38-,40+,43-/m1/s1
InChIKeyHZGFNBGRUJVBAV-ANTXOTEJSA-N
XLogP11.66
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.40
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Related Compounds

(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(2S,3S)-2-[(2S,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-9-trimethylsilylnon-8-yn-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 16220704
2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
CID 11193230
6-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11199485
6-[(2S,3R,4S,5R,6R,7E,10R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-6-methoxy-3,5,8-trimethyldodeca-7,11-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11388114
methyl (2E,5S,6R,7R,8R,9R,10Z)-11-(acetyloxymethyl)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-13-trimethylsilyltrideca-2,10-dien-12-ynoate
CID 11734467
methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate
CID 16726353
2,2-dimethyl-6-[(E,2R,3S,4R,5S,6S)-2,4,10-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-3,5,8-trimethyldec-7-enyl]-1,3-dioxin-4-one
CID 16750625
2,2-dimethyl-6-[(E,2R,3S,4R,5S,6R)-2,4,10-tris[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-3,5,8-trimethyldec-7-enyl]-1,3-dioxin-4-one
CID 16750626
ethyl (2E,5S,7R,9R,11R,12S)-7-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-9-methoxy-5-(methoxymethoxy)-12-methyltetradeca-2,13-dienoate
CID 24813298
6-[(E,2S,3S,4S,5S,6R,10R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dihydroxy-6-methoxy-3,5,8-trimethyl-2-trimethylsilyloxyundec-7-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 49840226
6-[(E,2S,3R,4R,5R,6R,10S)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-6-methoxy-2-(methoxymethoxy)-3,5,8-trimethylundec-7-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 49840935

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 56964602) is 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is CC[Si](CC)(CC)O[C@@H](C[C@@](C)(CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)[C@H](C)CC[C@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is HZGFNBGRUJVBAV-ANTXOTEJSA-N. The full InChI is InChI=1S/C43H84O7Si3/c1-17-51(18-2,19-3)49-40(36(13)25-26-37(44)29-38(45)30-39-31-41(46)48-42(14,15)47-39)32-43(16,50-52(20-4,21-5)22-6)27-23-24-28-53(33(7)8,34(9)10)35(11)12/h31,33-38,40,44-45H,17-23,25-27,29-30,32H2,1-16H3/t36-,37+,38-,40+,43-/m1/s1.
What are the key properties of 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 797.40 g/mol, XLogP of 11.66, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S,7R,8S,10R)-2,4-dihydroxy-7,10-dimethyl-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 56964602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).