(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione

C16H20O3 — CID 134845469

IUPAC(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
SMILESC/C1=C\CCC2=C[C@](C)(OC2=O)C(C)(C)/C=C/C1=O
InChIInChI=1S/C16H20O3/c1-11-6-5-7-12-10-16(4,19-14(12)18)15(2,3)9-8-13(11)17/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+/t16-/m0/s1
InChIKeyDWRONLSJGSINNF-NGIPELPQSA-N
MW260.33 g/mol
LogP3.12
Rot. Bonds

About (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione

(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione (PubChem CID 134845469) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione.

Molecular Properties

Compound Name(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
PubChem CID134845469
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
SMILESC/C1=C\CCC2=C[C@](C)(OC2=O)C(C)(C)/C=C/C1=O
InChIInChI=1S/C16H20O3/c1-11-6-5-7-12-10-16(4,19-14(12)18)15(2,3)9-8-13(11)17/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+/t16-/m0/s1
InChIKeyDWRONLSJGSINNF-NGIPELPQSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione with MolForge

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Related Compounds

Tuberatolide A
CID 50993673
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055
methyl (1Z,5E,8Z)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724965
methyl (1Z,3S,5E,8E)-3-acetyloxy-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 21724967
Methyl 4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carboxylate
CID 73831179

Frequently Asked Questions

What is the IUPAC name of (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The IUPAC name of (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione (CID 134845469) is (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione.
What is the SMILES notation for (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The canonical SMILES for (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione is C/C1=C\CCC2=C[C@](C)(OC2=O)C(C)(C)/C=C/C1=O.
What is the InChIKey of (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
The InChIKey is DWRONLSJGSINNF-NGIPELPQSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-6-5-7-12-10-16(4,19-14(12)18)15(2,3)9-8-13(11)17/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+/t16-/m0/s1.
What are the key properties of (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione?
(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione has a molecular weight of 260.33 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione is sourced from PubChem (CID 134845469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).