[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate

C27H50O5Si2 — CID 132565457

IUPAC[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=C[C@@H]2O[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si2/c1-18(2)14-20-15-23-21(16-29-33(10,11)26(4,5)6)22(17-30-34(12,13)27(7,8)9)25(32-23)24(20)31-19(3)28/h14-15,21-25H,16-17H2,1-13H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyQEADGRRCEAKKKD-MQZWXTIWSA-N
MW510.86 g/mol
LogP6.87
Rot. Bonds8

About [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate

[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate (PubChem CID 132565457) has the molecular formula C27H50O5Si2 and a molecular weight of 510.86 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
PubChem CID132565457
Molecular FormulaC27H50O5Si2
Molecular Weight510.86 g/mol
Exact Mass510.32
IUPAC Name[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=C[C@@H]2O[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si2/c1-18(2)14-20-15-23-21(16-29-33(10,11)26(4,5)6)22(17-30-34(12,13)27(7,8)9)25(32-23)24(20)31-19(3)28/h14-15,21-25H,16-17H2,1-13H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyQEADGRRCEAKKKD-MQZWXTIWSA-N
XLogP6.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The IUPAC name of [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate (CID 132565457) is [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate is CC(=O)O[C@@H]1C(C=C(C)C)=C[C@@H]2O[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The InChIKey is QEADGRRCEAKKKD-MQZWXTIWSA-N. The full InChI is InChI=1S/C27H50O5Si2/c1-18(2)14-20-15-23-21(16-29-33(10,11)26(4,5)6)22(17-30-34(12,13)27(7,8)9)25(32-23)24(20)31-19(3)28/h14-15,21-25H,16-17H2,1-13H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
[(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate has a molecular weight of 510.86 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate is sourced from PubChem (CID 132565457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).