(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

C14H20O4 — CID 101115137

IUPAC(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESC=CC[C@@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O
InChIInChI=1S/C14H20O4/c1-2-4-10-9(15)7-13-14(17-10)8-12-11(18-13)5-3-6-16-12/h2,10-14H,1,3-8H2/t10-,11-,12+,13+,14-/m0/s1
InChIKeyVIIKIYBQZJOBMM-QNSTZXKLSA-N
MW252.31 g/mol
LogP1.63
Rot. Bonds2

About (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one

(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (PubChem CID 101115137) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
PubChem CID101115137
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
SMILESC=CC[C@@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O
InChIInChI=1S/C14H20O4/c1-2-4-10-9(15)7-13-14(17-10)8-12-11(18-13)5-3-6-16-12/h2,10-14H,1,3-8H2/t10-,11-,12+,13+,14-/m0/s1
InChIKeyVIIKIYBQZJOBMM-QNSTZXKLSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The IUPAC name of (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one (CID 101115137) is (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one.
What is the SMILES notation for (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The canonical SMILES for (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is C=CC[C@@H]1O[C@H]2C[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O.
What is the InChIKey of (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
The InChIKey is VIIKIYBQZJOBMM-QNSTZXKLSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-4-10-9(15)7-13-14(17-10)8-12-11(18-13)5-3-6-16-12/h2,10-14H,1,3-8H2/t10-,11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one?
(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one has a molecular weight of 252.31 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one is sourced from PubChem (CID 101115137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).