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

C49H98O7Si4 — CID 56964704

IUPAC6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC[Si](CC)(CC)O[C@@H](CC[C@@H](C)[C@H](C[C@](C)(O)CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)C[C@H](CC1=CC(=O)OC(C)(C)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C49H98O7Si4/c1-20-57(21-2,22-3)54-43(35-45(55-58(23-4,24-5)25-6)36-44-37-47(50)53-48(17,18)52-44)32-31-42(16)46(56-59(26-7,27-8)28-9)38-49(19,51)33-29-30-34-60(39(10)11,40(12)13)41(14)15/h37,39-43,45-46,51H,20-29,31-33,35-36,38H2,1-19H3/t42-,43+,45-,46+,49-/m1/s1
InChIKeyRWZFZMWVORPWEY-OQBYSNPRSA-N
MW911.66 g/mol
LogP14.69
Rot. Bonds30

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

6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 56964704) has the molecular formula C49H98O7Si4 and a molecular weight of 911.66 g/mol. Its IUPAC name is 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID56964704
Molecular FormulaC49H98O7Si4
Molecular Weight911.66 g/mol
Exact Mass910.64
IUPAC Name6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC[Si](CC)(CC)O[C@@H](CC[C@@H](C)[C@H](C[C@](C)(O)CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)C[C@H](CC1=CC(=O)OC(C)(C)O1)O[Si](CC)(CC)CC
InChIInChI=1S/C49H98O7Si4/c1-20-57(21-2,22-3)54-43(35-45(55-58(23-4,24-5)25-6)36-44-37-47(50)53-48(17,18)52-44)32-31-42(16)46(56-59(26-7,27-8)28-9)38-49(19,51)33-29-30-34-60(39(10)11,40(12)13)41(14)15/h37,39-43,45-46,51H,20-29,31-33,35-36,38H2,1-19H3/t42-,43+,45-,46+,49-/m1/s1
InChIKeyRWZFZMWVORPWEY-OQBYSNPRSA-N
XLogP14.69
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.66
LogP ≤ 514.69
H-Bond Donors ≤ 51
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)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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

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6-(2-Cyclopentyl-2-hydroxy-4-trimethylsilanyl-but-3-ynyl)-2,2-dimethyl-[1,3]dioxin-4-one
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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
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 (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate
CID 23729733
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
6-[(E,2S,7R,8S,10R)-2-hydroxy-7,10-dimethyl-4-oxo-8,10-bis(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-5-en-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 56964601

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 56964704) is 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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)-10-hydroxy-7,10-dimethyl-2,4,8-tris(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](CC[C@@H](C)[C@H](C[C@](C)(O)CCC#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](CC)(CC)CC)C[C@H](CC1=CC(=O)OC(C)(C)O1)O[Si](CC)(CC)CC.
What is the InChIKey of 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is RWZFZMWVORPWEY-OQBYSNPRSA-N. The full InChI is InChI=1S/C49H98O7Si4/c1-20-57(21-2,22-3)54-43(35-45(55-58(23-4,24-5)25-6)36-44-37-47(50)53-48(17,18)52-44)32-31-42(16)46(56-59(26-7,27-8)28-9)38-49(19,51)33-29-30-34-60(39(10)11,40(12)13)41(14)15/h37,39-43,45-46,51H,20-29,31-33,35-36,38H2,1-19H3/t42-,43+,45-,46+,49-/m1/s1.
What are the key properties of 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 911.66 g/mol, XLogP of 14.69, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S,7R,8S,10R)-10-hydroxy-7,10-dimethyl-2,4,8-tris(triethylsilyloxy)-14-tri(propan-2-yl)silyltetradec-13-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 56964704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).