(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

C20H28O3 — CID 71508876

IUPAC(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\C1=O
InChIInChI=1S/C20H28O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17,19H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,19-,20-/m1/s1
InChIKeyXENVQFOPZUXMMN-MFHUSZGCSA-N
MW316.44 g/mol
LogP4.33
Rot. Bonds2

About (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (PubChem CID 71508876) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
PubChem CID71508876
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\C1=O
InChIInChI=1S/C20H28O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17,19H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,19-,20-/m1/s1
InChIKeyXENVQFOPZUXMMN-MFHUSZGCSA-N
XLogP4.33
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The IUPAC name of (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (CID 71508876) is (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.
What is the SMILES notation for (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The canonical SMILES for (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\C1=O.
What is the InChIKey of (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The InChIKey is XENVQFOPZUXMMN-MFHUSZGCSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17,19H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,19-,20-/m1/s1.
What are the key properties of (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is sourced from PubChem (CID 71508876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).