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

C37H74O7Si3 — CID 16750625

IUPAC2,2-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
SMILESC/C(=C\[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC1=CC(=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H74O7Si3/c1-26(21-22-40-45(15,16)34(4,5)6)23-30(38)27(2)33(44-47(19,20)36(10,11)12)28(3)31(43-46(17,18)35(7,8)9)24-29-25-32(39)42-37(13,14)41-29/h23,25,27-28,30-31,33,38H,21-22,24H2,1-20H3/b26-23+/t27-,28-,30-,31+,33+/m0/s1
InChIKeyJKTBXJWAIXSUNR-BKHMSESDSA-N
MW715.25 g/mol
LogP10.34
Rot. Bonds15

About 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

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 (PubChem CID 16750625) has the molecular formula C37H74O7Si3 and a molecular weight of 715.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID16750625
Molecular FormulaC37H74O7Si3
Molecular Weight715.25 g/mol
Exact Mass714.47
IUPAC Name2,2-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
SMILESC/C(=C\[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC1=CC(=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H74O7Si3/c1-26(21-22-40-45(15,16)34(4,5)6)23-30(38)27(2)33(44-47(19,20)36(10,11)12)28(3)31(43-46(17,18)35(7,8)9)24-29-25-32(39)42-37(13,14)41-29/h23,25,27-28,30-31,33,38H,21-22,24H2,1-20H3/b26-23+/t27-,28-,30-,31+,33+/m0/s1
InChIKeyJKTBXJWAIXSUNR-BKHMSESDSA-N
XLogP10.34
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 510.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC1=CC(=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JKTBXJWAIXSUNR-BKHMSESDSA-N. The full InChI is InChI=1S/C37H74O7Si3/c1-26(21-22-40-45(15,16)34(4,5)6)23-30(38)27(2)33(44-47(19,20)36(10,11)12)28(3)31(43-46(17,18)35(7,8)9)24-29-25-32(39)42-37(13,14)41-29/h23,25,27-28,30-31,33,38H,21-22,24H2,1-20H3/b26-23+/t27-,28-,30-,31+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 715.25 g/mol, XLogP of 10.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16750625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).