methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate

C21H22O4 — CID 124790030

IUPACmethyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5OC(=O)[C@@]16[C@H]([C@H]3[C@H]1[C@@H]2[C@@H]2C=CC[C@@H]2[C@@H]16)[C@@H]45
InChIInChI=1S/C21H22O4/c1-24-18(22)20-14-7-3-2-4-8(7)15-12(14)13-16(20)9-5-6-10-11(9)17(13)21(15,20)19(23)25-10/h2-3,7-17H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13+,14+,15+,16-,17+,20-,21-/m1/s1
InChIKeyKWNRKCTYBKFLAI-NIUQPRCASA-N
MW338.40 g/mol
LogP2.04
Rot. Bonds1

About methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate

methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate (PubChem CID 124790030) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate
PubChem CID124790030
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5OC(=O)[C@@]16[C@H]([C@H]3[C@H]1[C@@H]2[C@@H]2C=CC[C@@H]2[C@@H]16)[C@@H]45
InChIInChI=1S/C21H22O4/c1-24-18(22)20-14-7-3-2-4-8(7)15-12(14)13-16(20)9-5-6-10-11(9)17(13)21(15,20)19(23)25-10/h2-3,7-17H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13+,14+,15+,16-,17+,20-,21-/m1/s1
InChIKeyKWNRKCTYBKFLAI-NIUQPRCASA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate with MolForge

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Related Compounds

(1R,2S,3S,4S,7S,10R,11S,12R,13S,14R,15S,18R,21R,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911580
(1R,2R,3R,4S,7S,10S,11S,12R,13S,14R,15S,18R,21S,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911582
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 46192244
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate?
The IUPAC name of methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate (CID 124790030) is methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5OC(=O)[C@@]16[C@H]([C@H]3[C@H]1[C@@H]2[C@@H]2C=CC[C@@H]2[C@@H]16)[C@@H]45.
What is the InChIKey of methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate?
The InChIKey is KWNRKCTYBKFLAI-NIUQPRCASA-N. The full InChI is InChI=1S/C21H22O4/c1-24-18(22)20-14-7-3-2-4-8(7)15-12(14)13-16(20)9-5-6-10-11(9)17(13)21(15,20)19(23)25-10/h2-3,7-17H,4-6H2,1H3/t7-,8+,9-,10-,11+,12+,13+,14+,15+,16-,17+,20-,21-/m1/s1.
What are the key properties of methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate?
methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,8S,9R,10R,11S,12R,13R,14S,15R,19S,20R)-3-oxo-4-oxaoctacyclo[9.8.1.02,10.02,13.05,9.08,12.014,20.015,19]icos-16-ene-13-carboxylate is sourced from PubChem (CID 124790030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).