(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

C20H34O3Si — CID 10948108

IUPAC(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2[C@](C)(O)C12CC2
InChIInChI=1S/C20H34O3Si/c1-14-12-19(13-23-24(6,7)17(2,3)4)9-8-15(21)16(19)18(5,22)20(14)10-11-20/h12,16,22H,8-11,13H2,1-7H3/t16-,18+,19+/m1/s1
InChIKeyOCJSGGLFNMUWFY-NEWSRXKRSA-N
MW350.58 g/mol
LogP4.46
Rot. Bonds3

About (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one (PubChem CID 10948108) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
PubChem CID10948108
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
SMILESCC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2[C@](C)(O)C12CC2
InChIInChI=1S/C20H34O3Si/c1-14-12-19(13-23-24(6,7)17(2,3)4)9-8-15(21)16(19)18(5,22)20(14)10-11-20/h12,16,22H,8-11,13H2,1-7H3/t16-,18+,19+/m1/s1
InChIKeyOCJSGGLFNMUWFY-NEWSRXKRSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-7-hydroxy-4-methylhept-3-enyl]-2-methylcyclopentan-1-one
CID 134864287
(2S,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 11091405
(2R,3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,7-trimethyl-7-trimethylsilyloxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 11732854
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10903308
(3R,3aR,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10925747
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The IUPAC name of (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one (CID 10948108) is (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one.
What is the SMILES notation for (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The canonical SMILES for (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one is CC1=C[C@]2(CO[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2[C@](C)(O)C12CC2.
What is the InChIKey of (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
The InChIKey is OCJSGGLFNMUWFY-NEWSRXKRSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-14-12-19(13-23-24(6,7)17(2,3)4)9-8-15(21)16(19)18(5,22)20(14)10-11-20/h12,16,22H,8-11,13H2,1-7H3/t16-,18+,19+/m1/s1.
What are the key properties of (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one?
(3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one has a molecular weight of 350.58 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-5,7-dimethylspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one is sourced from PubChem (CID 10948108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).