(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione

C19H28O4Si2 — CID 134983020

IUPAC(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione
SMILESC[Si](C)(C)[C@@]12C(=O)[C@@]([Si](C)(C)C)(C3=C1CCCC3)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C19H28O4Si2/c1-24(2,3)18-11-9-7-8-10-12(11)19(17(18)22,25(4,5)6)14-13(18)15(20)23-16(14)21/h13-14H,7-10H2,1-6H3/t13-,14+,18-,19+
InChIKeyIVRWDQNCALINPV-SLDRDFCHSA-N
MW376.60 g/mol
LogP3.93
Rot. Bonds2

About (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione

(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione (PubChem CID 134983020) has the molecular formula C19H28O4Si2 and a molecular weight of 376.60 g/mol. Its IUPAC name is (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione.

Molecular Properties

Compound Name(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione
PubChem CID134983020
Molecular FormulaC19H28O4Si2
Molecular Weight376.60 g/mol
Exact Mass376.15
IUPAC Name(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione
SMILESC[Si](C)(C)[C@@]12C(=O)[C@@]([Si](C)(C)C)(C3=C1CCCC3)[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C19H28O4Si2/c1-24(2,3)18-11-9-7-8-10-12(11)19(17(18)22,25(4,5)6)14-13(18)15(20)23-16(14)21/h13-14H,7-10H2,1-6H3/t13-,14+,18-,19+
InChIKeyIVRWDQNCALINPV-SLDRDFCHSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione?
The IUPAC name of (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione (CID 134983020) is (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione.
What is the SMILES notation for (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione?
The canonical SMILES for (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione is C[Si](C)(C)[C@@]12C(=O)[C@@]([Si](C)(C)C)(C3=C1CCCC3)[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione?
The InChIKey is IVRWDQNCALINPV-SLDRDFCHSA-N. The full InChI is InChI=1S/C19H28O4Si2/c1-24(2,3)18-11-9-7-8-10-12(11)19(17(18)22,25(4,5)6)14-13(18)15(20)23-16(14)21/h13-14H,7-10H2,1-6H3/t13-,14+,18-,19+.
What are the key properties of (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione?
(1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione has a molecular weight of 376.60 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,13R)-1,8-bis(trimethylsilyl)-11-oxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-ene-10,12,14-trione is sourced from PubChem (CID 134983020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).