(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C18H20O6 — CID 101356295

IUPAC(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C18H20O6/c1-3-5-10-9(4-2)8-13-11(15(19)23-17(13)21)6-7-12-14(10)18(22)24-16(12)20/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOJIGDJPKCFGFKH-UWVGGRQHSA-N
MW332.35 g/mol
LogP2.37
Rot. Bonds3

About (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 101356295) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.

Molecular Properties

Compound Name(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID101356295
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C18H20O6/c1-3-5-10-9(4-2)8-13-11(15(19)23-17(13)21)6-7-12-14(10)18(22)24-16(12)20/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyOJIGDJPKCFGFKH-UWVGGRQHSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The IUPAC name of (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 101356295) is (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.
What is the SMILES notation for (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The canonical SMILES for (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCC[C@@H]1C2=C(CCC3=C(C[C@@H]1CC)C(=O)OC3=O)C(=O)OC2=O.
What is the InChIKey of (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is OJIGDJPKCFGFKH-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H20O6/c1-3-5-10-9(4-2)8-13-11(15(19)23-17(13)21)6-7-12-14(10)18(22)24-16(12)20/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone has a molecular weight of 332.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is sourced from PubChem (CID 101356295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).