(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione

C19H22O2 — CID 57154607

IUPAC(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione
SMILESC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@]13C[C@@H]3CC2=O
InChIInChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h8,12,16H,2-7,9-10H2,1H3/t12-,16+,18+,19+/m0/s1
InChIKeyPTKKVGKOQXICDJ-ZLKDORHNSA-N
MW282.38 g/mol
LogP3.76
Rot. Bonds

About (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione

(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione (PubChem CID 57154607) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione.

Molecular Properties

Compound Name(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione
PubChem CID57154607
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione
SMILESC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@]13C[C@@H]3CC2=O
InChIInChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h8,12,16H,2-7,9-10H2,1H3/t12-,16+,18+,19+/m0/s1
InChIKeyPTKKVGKOQXICDJ-ZLKDORHNSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione?
The IUPAC name of (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione (CID 57154607) is (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione.
What is the SMILES notation for (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione?
The canonical SMILES for (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione is C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@]13C[C@@H]3CC2=O.
What is the InChIKey of (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione?
The InChIKey is PTKKVGKOQXICDJ-ZLKDORHNSA-N. The full InChI is InChI=1S/C19H22O2/c1-18-7-6-15-14-4-3-13(20)8-11(14)2-5-16(15)19(18)10-12(19)9-17(18)21/h8,12,16H,2-7,9-10H2,1H3/t12-,16+,18+,19+/m0/s1.
What are the key properties of (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione?
(1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione has a molecular weight of 282.38 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,7S)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-10,15-diene-6,14-dione is sourced from PubChem (CID 57154607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).