1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C29H48O3 — CID 88637592

IUPAC1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C29H48O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(7)29(8,32-28)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-,28?,29?/m1/s1
InChIKeyGUVBQVCFJXQBLJ-KUSYFUINSA-N
MW444.70 g/mol
LogP7.78
Rot. Bonds14

About 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 88637592) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID88637592
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C29H48O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(7)29(8,32-28)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-,28?,29?/m1/s1
InChIKeyGUVBQVCFJXQBLJ-KUSYFUINSA-N
XLogP7.78
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 88637592) is 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O.
What is the InChIKey of 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is GUVBQVCFJXQBLJ-KUSYFUINSA-N. The full InChI is InChI=1S/C29H48O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(7)29(8,32-28)27(25)31/h18,20-22H,9-17,19H2,1-8H3/b23-18+/t21-,22-,28?,29?/m1/s1.
What are the key properties of 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 444.70 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 88637592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).