(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one

C19H35IO5Si2 — CID 102213382

IUPAC(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@]2(COC(=O)O2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO5Si2/c1-17(2,3)26(7,8)24-13-11-14(20)19(12-22-16(21)23-19)15(13)25-27(9,10)18(4,5)6/h11,13,15H,12H2,1-10H3/t13-,15+,19-/m0/s1
InChIKeyIQQQFGIMBOABEN-OHNRDTAOSA-N
MW526.56 g/mol
LogP6.01
Rot. Bonds4

About (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one

(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one (PubChem CID 102213382) has the molecular formula C19H35IO5Si2 and a molecular weight of 526.56 g/mol. Its IUPAC name is (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one.

Molecular Properties

Compound Name(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one
PubChem CID102213382
Molecular FormulaC19H35IO5Si2
Molecular Weight526.56 g/mol
Exact Mass526.11
IUPAC Name(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@]2(COC(=O)O2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO5Si2/c1-17(2,3)26(7,8)24-13-11-14(20)19(12-22-16(21)23-19)15(13)25-27(9,10)18(4,5)6/h11,13,15H,12H2,1-10H3/t13-,15+,19-/m0/s1
InChIKeyIQQQFGIMBOABEN-OHNRDTAOSA-N
XLogP6.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one?
The IUPAC name of (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one (CID 102213382) is (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one.
What is the SMILES notation for (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one?
The canonical SMILES for (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@]2(COC(=O)O2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one?
The InChIKey is IQQQFGIMBOABEN-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H35IO5Si2/c1-17(2,3)26(7,8)24-13-11-14(20)19(12-22-16(21)23-19)15(13)25-27(9,10)18(4,5)6/h11,13,15H,12H2,1-10H3/t13-,15+,19-/m0/s1.
What are the key properties of (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one?
(5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one has a molecular weight of 526.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-iodo-1,3-dioxaspiro[4.4]non-8-en-2-one is sourced from PubChem (CID 102213382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).