(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

C20H28O3 — CID 11381519

IUPAC(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
SMILESC/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1
InChIKeyPSZUHEPXMXTNIL-VYZDZDEQSA-N
MW316.44 g/mol
LogP4.68
Rot. Bonds1

About (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione

(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione (PubChem CID 11381519) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione.

Molecular Properties

Compound Name(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
PubChem CID11381519
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
SMILESC/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1
InChIKeyPSZUHEPXMXTNIL-VYZDZDEQSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione?
The IUPAC name of (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione (CID 11381519) is (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione.
What is the SMILES notation for (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione?
The canonical SMILES for (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione is C/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1.
What is the InChIKey of (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione?
The InChIKey is PSZUHEPXMXTNIL-VYZDZDEQSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1.
What are the key properties of (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione?
(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione has a molecular weight of 316.44 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione is sourced from PubChem (CID 11381519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).