(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one

C26H43BrO3Si — CID 134948530

IUPAC(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
SMILESC=C(Br)C[C@]12CC=CC[C@H]1[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C26H43BrO3Si/c1-19(27)16-25-14-10-9-12-20(25)26(18-29-22(25)28)15-11-13-24(5,6)21(26)17-30-31(7,8)23(2,3)4/h9-10,20-21H,1,11-18H2,2-8H3/t20-,21-,25-,26-/m1/s1
InChIKeyBYDLRMLYHGCQQQ-FJIJVGMHSA-N
MW511.62 g/mol
LogP7.63
Rot. Bonds5

About (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one

(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one (PubChem CID 134948530) has the molecular formula C26H43BrO3Si and a molecular weight of 511.62 g/mol. Its IUPAC name is (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
PubChem CID134948530
Molecular FormulaC26H43BrO3Si
Molecular Weight511.62 g/mol
Exact Mass510.22
IUPAC Name(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
SMILESC=C(Br)C[C@]12CC=CC[C@H]1[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C26H43BrO3Si/c1-19(27)16-25-14-10-9-12-20(25)26(18-29-22(25)28)15-11-13-24(5,6)21(26)17-30-31(7,8)23(2,3)4/h9-10,20-21H,1,11-18H2,2-8H3/t20-,21-,25-,26-/m1/s1
InChIKeyBYDLRMLYHGCQQQ-FJIJVGMHSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The IUPAC name of (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one (CID 134948530) is (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one.
What is the SMILES notation for (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The canonical SMILES for (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one is C=C(Br)C[C@]12CC=CC[C@H]1[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC2=O.
What is the InChIKey of (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The InChIKey is BYDLRMLYHGCQQQ-FJIJVGMHSA-N. The full InChI is InChI=1S/C26H43BrO3Si/c1-19(27)16-25-14-10-9-12-20(25)26(18-29-22(25)28)15-11-13-24(5,6)21(26)17-30-31(7,8)23(2,3)4/h9-10,20-21H,1,11-18H2,2-8H3/t20-,21-,25-,26-/m1/s1.
What are the key properties of (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
(2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one has a molecular weight of 511.62 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4R,4aS,8aR)-8a-(2-bromoprop-2-enyl)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-3',3'-dimethylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one is sourced from PubChem (CID 134948530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).