(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione

C21H22O3 — CID 11131091

IUPAC(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione
SMILESC[C@]12CCCC[C@@]13C=C[C@]2(c1ccccc1)[C@@]1(C)C(=O)OC(=O)[C@H]13
InChIInChI=1S/C21H22O3/c1-18-10-6-7-11-20(18)12-13-21(18,14-8-4-3-5-9-14)19(2)15(20)16(22)24-17(19)23/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3/t15-,18+,19-,20+,21-/m1/s1
InChIKeyOMEWNRJQWJEPJN-VHQPJYBDSA-N
MW322.40 g/mol
LogP3.78
Rot. Bonds1

About (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione

(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione (PubChem CID 11131091) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione
PubChem CID11131091
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione
SMILESC[C@]12CCCC[C@@]13C=C[C@]2(c1ccccc1)[C@@]1(C)C(=O)OC(=O)[C@H]13
InChIInChI=1S/C21H22O3/c1-18-10-6-7-11-20(18)12-13-21(18,14-8-4-3-5-9-14)19(2)15(20)16(22)24-17(19)23/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3/t15-,18+,19-,20+,21-/m1/s1
InChIKeyOMEWNRJQWJEPJN-VHQPJYBDSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione (CID 11131091) is (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione is C[C@]12CCCC[C@@]13C=C[C@]2(c1ccccc1)[C@@]1(C)C(=O)OC(=O)[C@H]13.
What is the InChIKey of (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione?
The InChIKey is OMEWNRJQWJEPJN-VHQPJYBDSA-N. The full InChI is InChI=1S/C21H22O3/c1-18-10-6-7-11-20(18)12-13-21(18,14-8-4-3-5-9-14)19(2)15(20)16(22)24-17(19)23/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3/t15-,18+,19-,20+,21-/m1/s1.
What are the key properties of (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione?
(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione has a molecular weight of 322.40 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione is sourced from PubChem (CID 11131091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).