[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate

C27H48O5SSi — CID 177470926

IUPAC[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate
SMILESCC(C)=CCC[C@]1(COS(C)(=O)=O)/C=C/C[C@]2(C)O[C@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1
InChIInChI=1S/C27H48O5SSi/c1-22(2)12-10-17-27(21-30-33(7,28)29)18-11-16-26(6)24(32-26)14-13-23(15-19-27)20-31-34(8,9)25(3,4)5/h11-12,15,18,24H,10,13-14,16-17,19-21H2,1-9H3/b18-11+,23-15-/t24-,26-,27-/m0/s1
InChIKeyOWEKMEOVKANVRL-KXIUZOBKSA-N
MW512.83 g/mol
LogP6.93
Rot. Bonds9

About [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate

[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate (PubChem CID 177470926) has the molecular formula C27H48O5SSi and a molecular weight of 512.83 g/mol. Its IUPAC name is [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate
PubChem CID177470926
Molecular FormulaC27H48O5SSi
Molecular Weight512.83 g/mol
Exact Mass512.30
IUPAC Name[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate
SMILESCC(C)=CCC[C@]1(COS(C)(=O)=O)/C=C/C[C@]2(C)O[C@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1
InChIInChI=1S/C27H48O5SSi/c1-22(2)12-10-17-27(21-30-33(7,28)29)18-11-16-26(6)24(32-26)14-13-23(15-19-27)20-31-34(8,9)25(3,4)5/h11-12,15,18,24H,10,13-14,16-17,19-21H2,1-9H3/b18-11+,23-15-/t24-,26-,27-/m0/s1
InChIKeyOWEKMEOVKANVRL-KXIUZOBKSA-N
XLogP6.93
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate?
The IUPAC name of [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate (CID 177470926) is [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate is CC(C)=CCC[C@]1(COS(C)(=O)=O)/C=C/C[C@]2(C)O[C@H]2CC/C(CO[Si](C)(C)C(C)(C)C)=C/C1.
What is the InChIKey of [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate?
The InChIKey is OWEKMEOVKANVRL-KXIUZOBKSA-N. The full InChI is InChI=1S/C27H48O5SSi/c1-22(2)12-10-17-27(21-30-33(7,28)29)18-11-16-26(6)24(32-26)14-13-23(15-19-27)20-31-34(8,9)25(3,4)5/h11-12,15,18,24H,10,13-14,16-17,19-21H2,1-9H3/b18-11+,23-15-/t24-,26-,27-/m0/s1.
What are the key properties of [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate?
[(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate has a molecular weight of 512.83 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5R,7Z,11S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-5-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]methyl methanesulfonate is sourced from PubChem (CID 177470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).