(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione

C20H20O7 — CID 3037799

IUPAC(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione
SMILESCC/C1=C(\C)[C@@H]2OC(O)(O)C[C@@H](CC3=CC4=C(C(=O)C=CC4=O)C(=O)C32)O1
InChIInChI=1S/C20H20O7/c1-3-15-9(2)19-16-10(6-11(26-15)8-20(24,25)27-19)7-12-13(21)4-5-14(22)17(12)18(16)23/h4-5,7,11,16,19,24-25H,3,6,8H2,1-2H3/b15-9-/t11-,16?,19+/m1/s1
InChIKeyCQKOKBLBQRAHGE-JBHMWPDKSA-N
MW372.37 g/mol
LogP1.02
Rot. Bonds1

About (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione

(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione (PubChem CID 3037799) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione.

Molecular Properties

Compound Name(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione
PubChem CID3037799
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione
SMILESCC/C1=C(\C)[C@@H]2OC(O)(O)C[C@@H](CC3=CC4=C(C(=O)C=CC4=O)C(=O)C32)O1
InChIInChI=1S/C20H20O7/c1-3-15-9(2)19-16-10(6-11(26-15)8-20(24,25)27-19)7-12-13(21)4-5-14(22)17(12)18(16)23/h4-5,7,11,16,19,24-25H,3,6,8H2,1-2H3/b15-9-/t11-,16?,19+/m1/s1
InChIKeyCQKOKBLBQRAHGE-JBHMWPDKSA-N
XLogP1.02
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione?
The IUPAC name of (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione (CID 3037799) is (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione.
What is the SMILES notation for (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione?
The canonical SMILES for (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione is CC/C1=C(\C)[C@@H]2OC(O)(O)C[C@@H](CC3=CC4=C(C(=O)C=CC4=O)C(=O)C32)O1.
What is the InChIKey of (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione?
The InChIKey is CQKOKBLBQRAHGE-JBHMWPDKSA-N. The full InChI is InChI=1S/C20H20O7/c1-3-15-9(2)19-16-10(6-11(26-15)8-20(24,25)27-19)7-12-13(21)4-5-14(22)17(12)18(16)23/h4-5,7,11,16,19,24-25H,3,6,8H2,1-2H3/b15-9-/t11-,16?,19+/m1/s1.
What are the key properties of (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione?
(1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione has a molecular weight of 372.37 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15Z)-15-ethyl-18,18-dihydroxy-16-methyl-14,17-dioxatetracyclo[11.3.3.02,11.04,9]nonadeca-4(9),6,10,15-tetraene-3,5,8-trione is sourced from PubChem (CID 3037799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).