(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one

C21H35IO4SSi2 — CID 86660522

IUPAC(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1c2sc(I)cc2[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C21H35IO4SSi2/c1-19(2,3)28(7,8)25-16-14-12-21(18(23)24-14,13-11-15(22)27-17(13)16)26-29(9,10)20(4,5)6/h11,14,16H,12H2,1-10H3/t14-,16+,21-/m1/s1
InChIKeyNHBXLOXPSSPZBZ-IVZHQMGZSA-N
MW566.65 g/mol
LogP6.96
Rot. Bonds4

About (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one

(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one (PubChem CID 86660522) has the molecular formula C21H35IO4SSi2 and a molecular weight of 566.65 g/mol. Its IUPAC name is (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one.

Molecular Properties

Compound Name(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one
PubChem CID86660522
Molecular FormulaC21H35IO4SSi2
Molecular Weight566.65 g/mol
Exact Mass566.08
IUPAC Name(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1c2sc(I)cc2[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C21H35IO4SSi2/c1-19(2,3)28(7,8)25-16-14-12-21(18(23)24-14,13-11-15(22)27-17(13)16)26-29(9,10)20(4,5)6/h11,14,16H,12H2,1-10H3/t14-,16+,21-/m1/s1
InChIKeyNHBXLOXPSSPZBZ-IVZHQMGZSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.96
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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Related Compounds

(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 134855936
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674
(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
CID 10961835
1-bicyclo[1.1.1]pentanyloxy-tert-butyl-dimethylsilane
CID 174174043
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-iodopropyl)pyrrolidine-2,5-dione
CID 10815976
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one?
The IUPAC name of (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one (CID 86660522) is (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one.
What is the SMILES notation for (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one?
The canonical SMILES for (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one is CC(C)(C)[Si](C)(C)O[C@@H]1c2sc(I)cc2[C@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O.
What is the InChIKey of (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one?
The InChIKey is NHBXLOXPSSPZBZ-IVZHQMGZSA-N. The full InChI is InChI=1S/C21H35IO4SSi2/c1-19(2,3)28(7,8)25-16-14-12-21(18(23)24-14,13-11-15(22)27-17(13)16)26-29(9,10)20(4,5)6/h11,14,16H,12H2,1-10H3/t14-,16+,21-/m1/s1.
What are the key properties of (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one?
(1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one has a molecular weight of 566.65 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-iodo-9-oxa-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-one is sourced from PubChem (CID 86660522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).