(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one

C20H28O2 — CID 15450497

IUPAC(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
SMILESC=C(C)[C@H]1CC[C@]2(C)C/C=C(/C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3
InChIInChI=1S/C20H28O2/c1-13(2)17-8-10-20(4)9-7-14(3)11-16-12-15(19(21)22-16)5-6-18(17)20/h7,12,16-18H,1,5-6,8-11H2,2-4H3/b14-7-/t16-,17-,18+,20+/m1/s1
InChIKeyGZHVHSGVLXHODS-GMQINBAYSA-N
MW300.44 g/mol
LogP4.97
Rot. Bonds1

About (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one

(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one (PubChem CID 15450497) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one.

Molecular Properties

Compound Name(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
PubChem CID15450497
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
SMILESC=C(C)[C@H]1CC[C@]2(C)C/C=C(/C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3
InChIInChI=1S/C20H28O2/c1-13(2)17-8-10-20(4)9-7-14(3)11-16-12-15(19(21)22-16)5-6-18(17)20/h7,12,16-18H,1,5-6,8-11H2,2-4H3/b14-7-/t16-,17-,18+,20+/m1/s1
InChIKeyGZHVHSGVLXHODS-GMQINBAYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one?
The IUPAC name of (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one (CID 15450497) is (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one.
What is the SMILES notation for (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one?
The canonical SMILES for (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one is C=C(C)[C@H]1CC[C@]2(C)C/C=C(/C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3.
What is the InChIKey of (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one?
The InChIKey is GZHVHSGVLXHODS-GMQINBAYSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)17-8-10-20(4)9-7-14(3)11-16-12-15(19(21)22-16)5-6-18(17)20/h7,12,16-18H,1,5-6,8-11H2,2-4H3/b14-7-/t16-,17-,18+,20+/m1/s1.
What are the key properties of (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one?
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one has a molecular weight of 300.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one is sourced from PubChem (CID 15450497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).