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

C32H57BrO4Si2 — CID 146168483

IUPAC(8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
SMILESC=C(Br)C[C@@]12CC=CCC1C1(CCCC(C)(CO[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C32H57BrO4Si2/c1-24(33)20-31-18-14-13-16-25(31)32(23-35-27(31)34)19-15-17-30(8,22-37-39(11,12)29(5,6)7)26(32)21-36-38(9,10)28(2,3)4/h13-14,25-26H,1,15-23H2,2-12H3/t25?,26?,30?,31-,32?/m0/s1
InChIKeyCLPYZSSSKXNPDW-FYWJFSRGSA-N
MW641.88 g/mol
LogP9.63
Rot. Bonds8

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

(8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one (PubChem CID 146168483) has the molecular formula C32H57BrO4Si2 and a molecular weight of 641.88 g/mol. Its IUPAC name is (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name(8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
PubChem CID146168483
Molecular FormulaC32H57BrO4Si2
Molecular Weight641.88 g/mol
Exact Mass640.30
IUPAC Name(8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one
SMILESC=C(Br)C[C@@]12CC=CCC1C1(CCCC(C)(CO[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C)COC2=O
InChIInChI=1S/C32H57BrO4Si2/c1-24(33)20-31-18-14-13-16-25(31)32(23-35-27(31)34)19-15-17-30(8,22-37-39(11,12)29(5,6)7)26(32)21-36-38(9,10)28(2,3)4/h13-14,25-26H,1,15-23H2,2-12H3/t25?,26?,30?,31-,32?/m0/s1
InChIKeyCLPYZSSSKXNPDW-FYWJFSRGSA-N
XLogP9.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 59.63
H-Bond Donors ≤ 50
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 (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The IUPAC name of (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one (CID 146168483) is (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one.
What is the SMILES notation for (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The canonical SMILES for (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one is C=C(Br)C[C@@]12CC=CCC1C1(CCCC(C)(CO[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C)COC2=O.
What is the InChIKey of (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
The InChIKey is CLPYZSSSKXNPDW-FYWJFSRGSA-N. The full InChI is InChI=1S/C32H57BrO4Si2/c1-24(33)20-31-18-14-13-16-25(31)32(23-35-27(31)34)19-15-17-30(8,22-37-39(11,12)29(5,6)7)26(32)21-36-38(9,10)28(2,3)4/h13-14,25-26H,1,15-23H2,2-12H3/t25?,26?,30?,31-,32?/m0/s1.
What are the key properties of (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one?
(8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one has a molecular weight of 641.88 g/mol, XLogP of 9.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(2-bromoprop-2-enyl)-2',3'-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methylspiro[3,4a,5,8-tetrahydroisochromene-4,1'-cyclohexane]-1-one is sourced from PubChem (CID 146168483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).