(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

C23H39IO4Si2 — CID 46178119

IUPAC(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@H](c3ccc(I)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39IO4Si2/c1-15(2)29(16(3)4)25-14-23-22(27-30(28-29,17(5)6)18(7)8)13-21(26-23)19-9-11-20(24)12-10-19/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22-,23+/m0/s1
InChIKeyCVUWSAJFTBAGLB-RJGXRXQPSA-N
MW562.64 g/mol
LogP7.08
Rot. Bonds5

About (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine

(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (PubChem CID 46178119) has the molecular formula C23H39IO4Si2 and a molecular weight of 562.64 g/mol. Its IUPAC name is (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.

Molecular Properties

Compound Name(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
PubChem CID46178119
Molecular FormulaC23H39IO4Si2
Molecular Weight562.64 g/mol
Exact Mass562.14
IUPAC Name(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@H](c3ccc(I)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H39IO4Si2/c1-15(2)29(16(3)4)25-14-23-22(27-30(28-29,17(5)6)18(7)8)13-21(26-23)19-9-11-20(24)12-10-19/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22-,23+/m0/s1
InChIKeyCVUWSAJFTBAGLB-RJGXRXQPSA-N
XLogP7.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 57.08
H-Bond Donors ≤ 50
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

(6aR,8S,9S,9aS)-2-ethyl-2,4,4-triisopropyl-8-phenyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 5273065
tert-butyl-dimethyl-[3-[(S)-phenyl(prop-2-enoxy)methyl]penta-1,4-dien-3-yloxy]silane
CID 10521411
(6aS,8R,9R,9aS)-2,2,4,4-tetraisopropyl-9-methoxy-8-phenyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine
CID 5271318
(6aR,9S,9aS)-2,2,4,4-tetraisopropyl-8-phenyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 5273068
3-(Benzyloxy)-1,2,4-butanetriol, 3TMS derivative
CID 91699436
[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane
CID 11181684
[(2S,3S)-4-iodo-3-methyl-1-phenylmethoxybutan-2-yl]oxy-tri(propan-2-yl)silane
CID 11236894
tert-butyl-[(Z,1S)-4-iodo-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]but-3-enoxy]-dimethylsilane
CID 11249892
tert-butyl-dimethyl-[(4R,8R,9S)-8-methyl-6-methylidene-10-phenylmethoxy-9-tri(propan-2-yl)silyloxydecan-4-yl]oxysilane
CID 11284605
tert-butyl-[(E,2S,3R,4S)-6-iodo-2,4-dimethyl-1-phenylmethoxy-6-trimethylsilylhex-5-en-3-yl]oxy-dimethylsilane
CID 11353310
[(2E,5E)-hepta-2,5-dien-4-yl]oxy-(1-phenylmethoxybut-3-en-2-yloxy)-di(propan-2-yl)silane
CID 11361669
tert-butyl-[(2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-2-phenylmethoxyhexan-3-yl]oxy-dimethylsilane
CID 11374706

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The IUPAC name of (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine (CID 46178119) is (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine.
What is the SMILES notation for (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The canonical SMILES for (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@H](c3ccc(I)cc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
The InChIKey is CVUWSAJFTBAGLB-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H39IO4Si2/c1-15(2)29(16(3)4)25-14-23-22(27-30(28-29,17(5)6)18(7)8)13-21(26-23)19-9-11-20(24)12-10-19/h9-12,15-18,21-23H,13-14H2,1-8H3/t21-,22-,23+/m0/s1.
What are the key properties of (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine?
(6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine has a molecular weight of 562.64 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9aS)-8-(4-iodophenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine is sourced from PubChem (CID 46178119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).