(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene

C18H28O — CID 135012884

IUPAC(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene
SMILESC=C/C1=C/C/C=C\C[C@@H]2C[C@H](C)[C@@H](C)C[C@H](C)[C@H]2O1
InChIInChI=1S/C18H28O/c1-5-17-10-8-6-7-9-16-12-14(3)13(2)11-15(4)18(16)19-17/h5-7,10,13-16,18H,1,8-9,11-12H2,2-4H3/b7-6-,17-10-/t13-,14-,15-,16+,18+/m0/s1
InChIKeyKTFAIQYHZFJXAM-BIARCDLRSA-N
MW260.42 g/mol
LogP5.11
Rot. Bonds1

About (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene

(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene (PubChem CID 135012884) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene.

Molecular Properties

Compound Name(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene
PubChem CID135012884
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene
SMILESC=C/C1=C/C/C=C\C[C@@H]2C[C@H](C)[C@@H](C)C[C@H](C)[C@H]2O1
InChIInChI=1S/C18H28O/c1-5-17-10-8-6-7-9-16-12-14(3)13(2)11-15(4)18(16)19-17/h5-7,10,13-16,18H,1,8-9,11-12H2,2-4H3/b7-6-,17-10-/t13-,14-,15-,16+,18+/m0/s1
InChIKeyKTFAIQYHZFJXAM-BIARCDLRSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene?
The IUPAC name of (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene (CID 135012884) is (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene.
What is the SMILES notation for (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene?
The canonical SMILES for (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene is C=C/C1=C/C/C=C\C[C@@H]2C[C@H](C)[C@@H](C)C[C@H](C)[C@H]2O1.
What is the InChIKey of (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene?
The InChIKey is KTFAIQYHZFJXAM-BIARCDLRSA-N. The full InChI is InChI=1S/C18H28O/c1-5-17-10-8-6-7-9-16-12-14(3)13(2)11-15(4)18(16)19-17/h5-7,10,13-16,18H,1,8-9,11-12H2,2-4H3/b7-6-,17-10-/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene?
(1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene has a molecular weight of 260.42 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,6Z,9R,11S,12S,14S)-3-ethenyl-11,12,14-trimethyl-2-oxabicyclo[7.5.0]tetradeca-3,6-diene is sourced from PubChem (CID 135012884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).