(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol

C27H46O5Si2 — CID 86718973

IUPAC(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)O1)[C@@H](O)[C@@H](OCc1ccccc1)C21CC1
InChIInChI=1S/C27H46O5Si2/c1-18(2)33(19(3)4)30-17-23-25(31-34(32-33,20(5)6)21(7)8)24(28)26(27(23)14-15-27)29-16-22-12-10-9-11-13-22/h9-13,18-21,23-26,28H,14-17H2,1-8H3/t23-,24-,25-,26-/m1/s1
InChIKeySWDKOBZDNQFOGA-VEYUFSJPSA-N
MW506.83 g/mol
LogP6.30
Rot. Bonds7

About (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol

(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol (PubChem CID 86718973) has the molecular formula C27H46O5Si2 and a molecular weight of 506.83 g/mol. Its IUPAC name is (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol.

Molecular Properties

Compound Name(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol
PubChem CID86718973
Molecular FormulaC27H46O5Si2
Molecular Weight506.83 g/mol
Exact Mass506.29
IUPAC Name(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)O1)[C@@H](O)[C@@H](OCc1ccccc1)C21CC1
InChIInChI=1S/C27H46O5Si2/c1-18(2)33(19(3)4)30-17-23-25(31-34(32-33,20(5)6)21(7)8)24(28)26(27(23)14-15-27)29-16-22-12-10-9-11-13-22/h9-13,18-21,23-26,28H,14-17H2,1-8H3/t23-,24-,25-,26-/m1/s1
InChIKeySWDKOBZDNQFOGA-VEYUFSJPSA-N
XLogP6.30
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol with MolForge

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Related Compounds

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CID 71814517
[(6aR,8R,9R,9aR)-8-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy-diphenylphosphane
CID 10769739
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CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
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CID 59435860

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol?
The IUPAC name of (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol (CID 86718973) is (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol.
What is the SMILES notation for (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol?
The canonical SMILES for (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol is CC(C)[Si]1(C(C)C)OC[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)O1)[C@@H](O)[C@@H](OCc1ccccc1)C21CC1.
What is the InChIKey of (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol?
The InChIKey is SWDKOBZDNQFOGA-VEYUFSJPSA-N. The full InChI is InChI=1S/C27H46O5Si2/c1-18(2)33(19(3)4)30-17-23-25(31-34(32-33,20(5)6)21(7)8)24(28)26(27(23)14-15-27)29-16-22-12-10-9-11-13-22/h9-13,18-21,23-26,28H,14-17H2,1-8H3/t23-,24-,25-,26-/m1/s1.
What are the key properties of (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol?
(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol has a molecular weight of 506.83 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol is sourced from PubChem (CID 86718973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).