(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one

C19H37IO4Si2 — CID 102127984

IUPAC(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one
SMILESCO[C@@H]1C(=O)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H37IO4Si2/c1-18(2,3)25(8,9)23-14-12-13(20)15(21)17(22-7)16(14)24-26(10,11)19(4,5)6/h12,14,16-17H,1-11H3/t14-,16+,17+/m0/s1
InChIKeyVKOXQVXHVPWZQT-USXIJHARSA-N
MW512.58 g/mol
LogP5.68
Rot. Bonds5

About (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one (PubChem CID 102127984) has the molecular formula C19H37IO4Si2 and a molecular weight of 512.58 g/mol. Its IUPAC name is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one
PubChem CID102127984
Molecular FormulaC19H37IO4Si2
Molecular Weight512.58 g/mol
Exact Mass512.13
IUPAC Name(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one
SMILESCO[C@@H]1C(=O)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H37IO4Si2/c1-18(2,3)25(8,9)23-14-12-13(20)15(21)17(22-7)16(14)24-26(10,11)19(4,5)6/h12,14,16-17H,1-11H3/t14-,16+,17+/m0/s1
InChIKeyVKOXQVXHVPWZQT-USXIJHARSA-N
XLogP5.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one (CID 102127984) is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one is CO[C@@H]1C(=O)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one?
The InChIKey is VKOXQVXHVPWZQT-USXIJHARSA-N. The full InChI is InChI=1S/C19H37IO4Si2/c1-18(2,3)25(8,9)23-14-12-13(20)15(21)17(22-7)16(14)24-26(10,11)19(4,5)6/h12,14,16-17H,1-11H3/t14-,16+,17+/m0/s1.
What are the key properties of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one?
(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one has a molecular weight of 512.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodo-6-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 102127984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).