(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

C18H18O6 — CID 10019514

IUPAC(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
SMILESC[C@@]12C(=O)C(=O)C=C3OCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32
InChIInChI=1S/C18H18O6/c1-17-13-11(7-9(19)15(17)21)23-5-3-4-6-24-12-8-10(20)16(22)18(17,2)14(12)13/h7-8,13-14H,3-6H2,1-2H3/t13-,14+,17+,18-
InChIKeyIPNXXXHCMHDLOW-PURYLZLUSA-N
MW330.34 g/mol
LogP1.14
Rot. Bonds

About (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

(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 (PubChem CID 10019514) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10019514
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(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
SMILESC[C@@]12C(=O)C(=O)C=C3OCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32
InChIInChI=1S/C18H18O6/c1-17-13-11(7-9(19)15(17)21)23-5-3-4-6-24-12-8-10(20)16(22)18(17,2)14(12)13/h7-8,13-14H,3-6H2,1-2H3/t13-,14+,17+,18-
InChIKeyIPNXXXHCMHDLOW-PURYLZLUSA-N
XLogP1.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.14
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 (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 with MolForge

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Related Compounds

(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)C(=O)C=C3OCCCCOC4=CC(=O)C(=O)[C@]1(C)[C@H]4[C@H]32.
What is the InChIKey of (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?
The InChIKey is IPNXXXHCMHDLOW-PURYLZLUSA-N. The full InChI is InChI=1S/C18H18O6/c1-17-13-11(7-9(19)15(17)21)23-5-3-4-6-24-12-8-10(20)16(22)18(17,2)14(12)13/h7-8,13-14H,3-6H2,1-2H3/t13-,14+,17+,18-.
What are the key properties of (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?
(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 has a molecular weight of 330.34 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).