(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

C18H20O6 — CID 134864163

IUPAC(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
SMILESCCC1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C[C@@H]1CC)C(=O)OC2=O
InChIInChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b13-7-/t9-,10?,18+/m0/s1
InChIKeyRUGDWJCVKKJESL-RKGMRMOESA-N
MW332.35 g/mol
LogP2.23
Rot. Bonds2

About (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone (PubChem CID 134864163) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
PubChem CID134864163
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
SMILESCCC1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C[C@@H]1CC)C(=O)OC2=O
InChIInChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b13-7-/t9-,10?,18+/m0/s1
InChIKeyRUGDWJCVKKJESL-RKGMRMOESA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone with MolForge

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(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate
CID 134864206
(3R,9R,11R)-9,11-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 172014447
(3R,9S,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 172014844
(7E)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 6438239
9,10-Diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 120785
(7E)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 12310229

Frequently Asked Questions

What is the IUPAC name of (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The IUPAC name of (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone (CID 134864163) is (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone.
What is the SMILES notation for (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The canonical SMILES for (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone is CCC1/C=C2/C(=O)OC(=O)[C@]2(C)CC2=C(C[C@@H]1CC)C(=O)OC2=O.
What is the InChIKey of (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
The InChIKey is RUGDWJCVKKJESL-RKGMRMOESA-N. The full InChI is InChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b13-7-/t9-,10?,18+/m0/s1.
What are the key properties of (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone?
(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone has a molecular weight of 332.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone is sourced from PubChem (CID 134864163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).