(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane

C52H67ClI2O6Si2 — CID 91555065

IUPAC(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CCC1=C(I)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.CCC1=C(I)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C26H33IO3Si.C16H19ClSi.C10H15IO3/c1-7-20-21(27)23(24-22(20)28-26(5,6)29-24)30-31(25(2,3)4,18-14-10-8-11-15-18)19-16-12-9-13-17-19;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-17,22-24H,7H2,1-6H3;4-13H,1-3H3;7-9,12H,4H2,1-3H3/t22-,23+,24-;;7-,8+,9-/m1.0/s1
InChIKeyXCIWFKFLTUBUDD-XRLCEQKOSA-N
MW1133.53 g/mol
LogP11.33
Rot. Bonds8

About (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane

(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane (PubChem CID 91555065) has the molecular formula C52H67ClI2O6Si2 and a molecular weight of 1133.53 g/mol. Its IUPAC name is (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane.

Molecular Properties

Compound Name(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane
PubChem CID91555065
Molecular FormulaC52H67ClI2O6Si2
Molecular Weight1133.53 g/mol
Exact Mass1132.23
IUPAC Name(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CCC1=C(I)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.CCC1=C(I)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C26H33IO3Si.C16H19ClSi.C10H15IO3/c1-7-20-21(27)23(24-22(20)28-26(5,6)29-24)30-31(25(2,3)4,18-14-10-8-11-15-18)19-16-12-9-13-17-19;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-17,22-24H,7H2,1-6H3;4-13H,1-3H3;7-9,12H,4H2,1-3H3/t22-,23+,24-;;7-,8+,9-/m1.0/s1
InChIKeyXCIWFKFLTUBUDD-XRLCEQKOSA-N
XLogP11.33
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.53
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane with MolForge

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Related Compounds

(3aR,4R,5S,7aR)-4-[tert-butyl(diphenyl)silyl]oxy-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 10886143
[(2'S,3aR,5S,6S)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-diphenylsilane
CID 164935048
[(2'R,3aR,5S,6S)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-diphenylsilane
CID 164935034
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
(3aR,6S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 24767460
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
(3aS,4R,6S,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 102191385
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91310522
(3aS,6S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58679030
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(3aS,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 11259272

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The IUPAC name of (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane (CID 91555065) is (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane.
What is the SMILES notation for (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The canonical SMILES for (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane is CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CCC1=C(I)[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.CCC1=C(I)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The InChIKey is XCIWFKFLTUBUDD-XRLCEQKOSA-N. The full InChI is InChI=1S/C26H33IO3Si.C16H19ClSi.C10H15IO3/c1-7-20-21(27)23(24-22(20)28-26(5,6)29-24)30-31(25(2,3)4,18-14-10-8-11-15-18)19-16-12-9-13-17-19;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-4-5-6(11)7(12)9-8(5)13-10(2,3)14-9/h8-17,22-24H,7H2,1-6H3;4-13H,1-3H3;7-9,12H,4H2,1-3H3/t22-,23+,24-;;7-,8+,9-/m1.0/s1.
What are the key properties of (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane?
(3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane has a molecular weight of 1133.53 g/mol, XLogP of 11.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;[(3aR,6R,6aR)-4-ethyl-5-iodo-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]oxy-tert-butyl-diphenylsilane;tert-butyl-chloro-diphenylsilane is sourced from PubChem (CID 91555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).