(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione

C22H26O5 — CID 162994219

IUPAC(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
SMILESCC(=O)C[C@H]1[C@H]2[C@H]3C[C@@H](C)C(=O)[C@@H]3C=C[C@H]2C[C@H]2C[C@@H]3CC(=O)[C@]21C(=O)O3
InChIInChI=1S/C22H26O5/c1-10-5-16-15(20(10)25)4-3-12-7-13-8-14-9-18(24)22(13,21(26)27-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19H,5-9H2,1-2H3/t10-,12+,13+,14-,15-,16+,17+,19-,22+/m1/s1
InChIKeyZKSMHLMCOSXDEO-NYKPZUAASA-N
MW370.45 g/mol
LogP2.52
Rot. Bonds2

About (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione

(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione (PubChem CID 162994219) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione.

Molecular Properties

Compound Name(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
PubChem CID162994219
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
SMILESCC(=O)C[C@H]1[C@H]2[C@H]3C[C@@H](C)C(=O)[C@@H]3C=C[C@H]2C[C@H]2C[C@@H]3CC(=O)[C@]21C(=O)O3
InChIInChI=1S/C22H26O5/c1-10-5-16-15(20(10)25)4-3-12-7-13-8-14-9-18(24)22(13,21(26)27-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19H,5-9H2,1-2H3/t10-,12+,13+,14-,15-,16+,17+,19-,22+/m1/s1
InChIKeyZKSMHLMCOSXDEO-NYKPZUAASA-N
XLogP2.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione with MolForge

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Related Compounds

6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
CID 72966725
(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
CID 54720493
(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
CID 10019526
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
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CID 98126498
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CID 14134914
(5S)-2-methyl-3-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11052860
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
CID 11781740
(1R,5R,7S)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 130891457
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione?
The IUPAC name of (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione (CID 162994219) is (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione.
What is the SMILES notation for (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione?
The canonical SMILES for (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione is CC(=O)C[C@H]1[C@H]2[C@H]3C[C@@H](C)C(=O)[C@@H]3C=C[C@H]2C[C@H]2C[C@@H]3CC(=O)[C@]21C(=O)O3.
What is the InChIKey of (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione?
The InChIKey is ZKSMHLMCOSXDEO-NYKPZUAASA-N. The full InChI is InChI=1S/C22H26O5/c1-10-5-16-15(20(10)25)4-3-12-7-13-8-14-9-18(24)22(13,21(26)27-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19H,5-9H2,1-2H3/t10-,12+,13+,14-,15-,16+,17+,19-,22+/m1/s1.
What are the key properties of (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione?
(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione has a molecular weight of 370.45 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione is sourced from PubChem (CID 162994219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).