(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

C25H31IO4Si — CID 10886143

IUPAC(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
SMILESCC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)C(I)=C[C@H]2O1
InChIInChI=1S/C25H31IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20-23,27H,1-5H3/t20-,21-,22-,23-/m1/s1
InChIKeyTZFWFAQXSRQANV-SSGKUCQKSA-N
MW550.51 g/mol
LogP4.15
Rot. Bonds4

About (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

(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 (PubChem CID 10886143) has the molecular formula C25H31IO4Si and a molecular weight of 550.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10886143
Molecular FormulaC25H31IO4Si
Molecular Weight550.51 g/mol
Exact Mass550.10
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)C(I)=C[C@H]2O1
InChIInChI=1S/C25H31IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20-23,27H,1-5H3/t20-,21-,22-,23-/m1/s1
InChIKeyTZFWFAQXSRQANV-SSGKUCQKSA-N
XLogP4.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-[3-[[(3aR,4R,6aR)-5-iodo-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-(3-tert-butylphenyl)-phenylsilyl]phenyl]-tert-butyl-phenylsilane
CID 87325154
(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,5S,6R,6aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11224080
(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
(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
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
CID 171125346
(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
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
(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
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)C(I)=C[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is TZFWFAQXSRQANV-SSGKUCQKSA-N. The full InChI is InChI=1S/C25H31IO4Si/c1-24(2,3)31(17-12-8-6-9-13-17,18-14-10-7-11-15-18)30-23-21(27)19(26)16-20-22(23)29-25(4,5)28-20/h6-16,20-23,27H,1-5H3/t20-,21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).