(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one

C24H48O4Si2 — CID 11826594

IUPAC(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C24H48O4Si2/c1-19-15-13-12-14-16-20(27-29(8,9)23(2,3)4)21(17-18-22(25)26-19)28-30(10,11)24(5,6)7/h17-21H,12-16H2,1-11H3/b18-17+/t19-,20+,21-/m1/s1
InChIKeyHCAZLNQKPDSJAH-PKKREDAXSA-N
MW456.82 g/mol
LogP7.22
Rot. Bonds4

About (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one

(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one (PubChem CID 11826594) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one
PubChem CID11826594
Molecular FormulaC24H48O4Si2
Molecular Weight456.82 g/mol
Exact Mass456.31
IUPAC Name(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one
SMILESC[C@@H]1CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C24H48O4Si2/c1-19-15-13-12-14-16-20(27-29(8,9)23(2,3)4)21(17-18-22(25)26-19)28-30(10,11)24(5,6)7/h17-21H,12-16H2,1-11H3/b18-17+/t19-,20+,21-/m1/s1
InChIKeyHCAZLNQKPDSJAH-PKKREDAXSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one?
The IUPAC name of (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one (CID 11826594) is (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one.
What is the SMILES notation for (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one?
The canonical SMILES for (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one is C[C@@H]1CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one?
The InChIKey is HCAZLNQKPDSJAH-PKKREDAXSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-19-15-13-12-14-16-20(27-29(8,9)23(2,3)4)21(17-18-22(25)26-19)28-30(10,11)24(5,6)7/h17-21H,12-16H2,1-11H3/b18-17+/t19-,20+,21-/m1/s1.
What are the key properties of (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one?
(3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one has a molecular weight of 456.82 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,12R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-oxacyclododec-3-en-2-one is sourced from PubChem (CID 11826594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).