2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol

C31H42O4Si — CID 10458877

IUPAC2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol
SMILESCC(C)(O)C1=C2CC3(CC[C@]2(C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)OCCO3
InChIInChI=1S/C31H42O4Si/c1-28(2,3)36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)35-27-21-25(29(4,5)32)26-22-31(33-19-20-34-31)18-17-30(26,27)6/h7-16,27,32H,17-22H2,1-6H3/t27-,30-/m0/s1
InChIKeyXRNFSTGITOUSNK-FIBWVYCGSA-N
MW506.76 g/mol
LogP5.34
Rot. Bonds5

About 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol

2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol (PubChem CID 10458877) has the molecular formula C31H42O4Si and a molecular weight of 506.76 g/mol. Its IUPAC name is 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol
PubChem CID10458877
Molecular FormulaC31H42O4Si
Molecular Weight506.76 g/mol
Exact Mass506.29
IUPAC Name2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol
SMILESCC(C)(O)C1=C2CC3(CC[C@]2(C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)OCCO3
InChIInChI=1S/C31H42O4Si/c1-28(2,3)36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)35-27-21-25(29(4,5)32)26-22-31(33-19-20-34-31)18-17-30(26,27)6/h7-16,27,32H,17-22H2,1-6H3/t27-,30-/m0/s1
InChIKeyXRNFSTGITOUSNK-FIBWVYCGSA-N
XLogP5.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol?
The IUPAC name of 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol (CID 10458877) is 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol.
What is the SMILES notation for 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol?
The canonical SMILES for 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol is CC(C)(O)C1=C2CC3(CC[C@]2(C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)OCCO3.
What is the InChIKey of 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol?
The InChIKey is XRNFSTGITOUSNK-FIBWVYCGSA-N. The full InChI is InChI=1S/C31H42O4Si/c1-28(2,3)36(23-13-9-7-10-14-23,24-15-11-8-12-16-24)35-27-21-25(29(4,5)32)26-22-31(33-19-20-34-31)18-17-30(26,27)6/h7-16,27,32H,17-22H2,1-6H3/t27-,30-/m0/s1.
What are the key properties of 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol?
2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol has a molecular weight of 506.76 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'S,3'aS)-3'-[tert-butyl(diphenyl)silyl]oxy-3'a-methylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-yl]propan-2-ol is sourced from PubChem (CID 10458877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).