(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one

C38H78O7Si3 — CID 135027416

IUPAC(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)/C=C/[C@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C38H78O7Si3/c1-18-34-37(13,45-48(22-5,23-6)24-7)26-25-31(44-47(19-2,20-3)21-4)29(8)28-38(14,41-15)33(39)27-32(30(9)35(40)42-34)43-46(16,17)36(10,11)12/h25-26,29-34,39H,18-24,27-28H2,1-17H3/b26-25+/t29-,30-,31+,32+,33-,34-,37+,38-/m1/s1
InChIKeyCSNANFFUSAWMSB-CFNJBURJSA-N
MW731.29 g/mol
LogP10.26
Rot. Bonds14

About (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one

(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one (PubChem CID 135027416) has the molecular formula C38H78O7Si3 and a molecular weight of 731.29 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one.

Molecular Properties

Compound Name(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
PubChem CID135027416
Molecular FormulaC38H78O7Si3
Molecular Weight731.29 g/mol
Exact Mass730.51
IUPAC Name(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)/C=C/[C@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C38H78O7Si3/c1-18-34-37(13,45-48(22-5,23-6)24-7)26-25-31(44-47(19-2,20-3)21-4)29(8)28-38(14,41-15)33(39)27-32(30(9)35(40)42-34)43-46(16,17)36(10,11)12/h25-26,29-34,39H,18-24,27-28H2,1-17H3/b26-25+/t29-,30-,31+,32+,33-,34-,37+,38-/m1/s1
InChIKeyCSNANFFUSAWMSB-CFNJBURJSA-N
XLogP10.26
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.29
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The IUPAC name of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one (CID 135027416) is (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one.
What is the SMILES notation for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The canonical SMILES for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@](C)(OC)C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)/C=C/[C@]1(C)O[Si](CC)(CC)CC.
What is the InChIKey of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
The InChIKey is CSNANFFUSAWMSB-CFNJBURJSA-N. The full InChI is InChI=1S/C38H78O7Si3/c1-18-34-37(13,45-48(22-5,23-6)24-7)26-25-31(44-47(19-2,20-3)21-4)29(8)28-38(14,41-15)33(39)27-32(30(9)35(40)42-34)43-46(16,17)36(10,11)12/h25-26,29-34,39H,18-24,27-28H2,1-17H3/b26-25+/t29-,30-,31+,32+,33-,34-,37+,38-/m1/s1.
What are the key properties of (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one?
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one has a molecular weight of 731.29 g/mol, XLogP of 10.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one is sourced from PubChem (CID 135027416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).