(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone

C20H22O6 — CID 10043937

IUPAC(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
SMILESC[C@@]12C(=O)C(=O)C=C3OCCCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32
InChIInChI=1S/C20H22O6/c1-19-15-13(9-11(21)17(19)23)25-7-5-3-4-6-8-26-14-10-12(22)18(24)20(19,2)16(14)15/h9-10,15-16H,3-8H2,1-2H3/t15-,16+,19+,20-
InChIKeySGOCHZIUVYUVKP-OBMJPTGESA-N
MW358.39 g/mol
LogP1.92
Rot. Bonds

About (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone

(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone (PubChem CID 10043937) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone.

Molecular Properties

Compound Name(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
PubChem CID10043937
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
SMILESC[C@@]12C(=O)C(=O)C=C3OCCCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32
InChIInChI=1S/C20H22O6/c1-19-15-13(9-11(21)17(19)23)25-7-5-3-4-6-8-26-14-10-12(22)18(24)20(19,2)16(14)15/h9-10,15-16H,3-8H2,1-2H3/t15-,16+,19+,20-
InChIKeySGOCHZIUVYUVKP-OBMJPTGESA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone with MolForge

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Related Compounds

(1R,2S,3S,18R)-3,18-dimethyl-8,13-dioxatetracyclo[12.4.0.02,7.03,18]octadeca-6,14-diene-4,5,16,17-tetrone
CID 10019514
(1R,2R,3R,20R)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone
CID 10361031
(1R,2R,3R,19R)-3,19-dimethyl-8,14-dioxatetracyclo[13.4.0.02,7.03,19]nonadeca-6,15-diene-4,5,17,18-tetrone
CID 10405215
(1S,2R,3R,19S)-3,19-dimethyl-8,14-dioxatetracyclo[13.4.0.02,7.03,19]nonadeca-6,15-diene-4,5,17,18-tetrone
CID 10450173
methyl (1R,3R,11S)-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 12080260
3-Ethoxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576583
5-Methyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,7-diene-1,9-dione
CID 71393325
methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 102315687
methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 177449853
methyl (1S,3R,11S)-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 177525945

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone?
The IUPAC name of (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone (CID 10043937) is (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone.
What is the SMILES notation for (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone?
The canonical SMILES for (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone is C[C@@]12C(=O)C(=O)C=C3OCCCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32.
What is the InChIKey of (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone?
The InChIKey is SGOCHZIUVYUVKP-OBMJPTGESA-N. The full InChI is InChI=1S/C20H22O6/c1-19-15-13(9-11(21)17(19)23)25-7-5-3-4-6-8-26-14-10-12(22)18(24)20(19,2)16(14)15/h9-10,15-16H,3-8H2,1-2H3/t15-,16+,19+,20-.
What are the key properties of (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone?
(1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone has a molecular weight of 358.39 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,20S)-3,20-dimethyl-8,15-dioxatetracyclo[14.4.0.02,7.03,20]icosa-6,16-diene-4,5,18,19-tetrone is sourced from PubChem (CID 10043937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).