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

C43H80O7Si3 — CID 56964601

IUPAC6-[(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
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)/C=C/C(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C43H80O7Si3/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/h25-26,31,33-36,38,40,45H,17-23,27,29-30,32H2,1-16H3/b26-25+/t36-,38-,40+,43-/m1/s1
InChIKeyOKFBCRVEHOCPMC-BOQKBRKNSA-N
MW793.36 g/mol
LogP11.64
Rot. Bonds24

About 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

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 (PubChem CID 56964601) has the molecular formula C43H80O7Si3 and a molecular weight of 793.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID56964601
Molecular FormulaC43H80O7Si3
Molecular Weight793.36 g/mol
Exact Mass792.52
IUPAC Name6-[(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
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)/C=C/C(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C43H80O7Si3/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/h25-26,31,33-36,38,40,45H,17-23,27,29-30,32H2,1-16H3/b26-25+/t36-,38-,40+,43-/m1/s1
InChIKeyOKFBCRVEHOCPMC-BOQKBRKNSA-N
XLogP11.64
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.36
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)/C=C/C(=O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is OKFBCRVEHOCPMC-BOQKBRKNSA-N. The full InChI is InChI=1S/C43H80O7Si3/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/h25-26,31,33-36,38,40,45H,17-23,27,29-30,32H2,1-16H3/b26-25+/t36-,38-,40+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 793.36 g/mol, XLogP of 11.64, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56964601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).