(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione

C31H54O5Si2 — CID 102374520

IUPAC(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
SMILESC[C@H]1C/C=C\CC2C(=O)C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C/C=C\C=C/[C@H]1O[Si](C)(C)C(C)(C)C)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-23-17-15-16-19-26-27(32)22-25(34-29(26)33)21-24(35-37(8,9)30(2,3)4)18-13-12-14-20-28(23)36-38(10,11)31(5,6)7/h12-16,20,23-26,28H,17-19,21-22H2,1-11H3/b13-12-,16-15-,20-14-/t23-,24+,25+,26?,28+/m0/s1
InChIKeyJJOUUUQVZZKBNH-QJEJLCJJSA-N
MW562.94 g/mol
LogP8.15
Rot. Bonds4

About (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione

(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione (PubChem CID 102374520) has the molecular formula C31H54O5Si2 and a molecular weight of 562.94 g/mol. Its IUPAC name is (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione.

Molecular Properties

Compound Name(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
PubChem CID102374520
Molecular FormulaC31H54O5Si2
Molecular Weight562.94 g/mol
Exact Mass562.35
IUPAC Name(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione
SMILESC[C@H]1C/C=C\CC2C(=O)C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C/C=C\C=C/[C@H]1O[Si](C)(C)C(C)(C)C)OC2=O
InChIInChI=1S/C31H54O5Si2/c1-23-17-15-16-19-26-27(32)22-25(34-29(26)33)21-24(35-37(8,9)30(2,3)4)18-13-12-14-20-28(23)36-38(10,11)31(5,6)7/h12-16,20,23-26,28H,17-19,21-22H2,1-11H3/b13-12-,16-15-,20-14-/t23-,24+,25+,26?,28+/m0/s1
InChIKeyJJOUUUQVZZKBNH-QJEJLCJJSA-N
XLogP8.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The IUPAC name of (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione (CID 102374520) is (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione.
What is the SMILES notation for (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The canonical SMILES for (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione is C[C@H]1C/C=C\CC2C(=O)C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)C/C=C\C=C/[C@H]1O[Si](C)(C)C(C)(C)C)OC2=O.
What is the InChIKey of (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
The InChIKey is JJOUUUQVZZKBNH-QJEJLCJJSA-N. The full InChI is InChI=1S/C31H54O5Si2/c1-23-17-15-16-19-26-27(32)22-25(34-29(26)33)21-24(35-37(8,9)30(2,3)4)18-13-12-14-20-28(23)36-38(10,11)31(5,6)7/h12-16,20,23-26,28H,17-19,21-22H2,1-11H3/b13-12-,16-15-,20-14-/t23-,24+,25+,26?,28+/m0/s1.
What are the key properties of (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione?
(3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione has a molecular weight of 562.94 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,7S,8Z,10Z,13R,15R)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-16-oxabicyclo[13.2.2]nonadeca-3,8,10-triene-17,18-dione is sourced from PubChem (CID 102374520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).