(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

C18H20O6 — CID 172014844

IUPAC(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
SMILESCC[C@H]1CC2=C(C[C@@]3(C(=C[C@H]1CC)C(=O)OC3=O)C)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/t9-,10+,18+/m0/s1
InChIKeyRUGDWJCVKKJESL-XVYUCKLSSA-N
MW332.30 g/mol
LogP2.90
Rot. Bonds2

About (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

(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 (PubChem CID 172014844) has the molecular formula C18H20O6 and a molecular weight of 332.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172014844
Molecular FormulaC18H20O6
Molecular Weight332.30 g/mol
Exact Mass332.13
IUPAC Name(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
SMILESCC[C@H]1CC2=C(C[C@@]3(C(=C[C@H]1CC)C(=O)OC3=O)C)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/t9-,10+,18+/m0/s1
InChIKeyRUGDWJCVKKJESL-XVYUCKLSSA-N
XLogP2.90
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity713

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CC2=C(C[C@@]3(C(=C[C@H]1CC)C(=O)OC3=O)C)C(=O)OC2=O.
What is the InChIKey of (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?
The InChIKey is RUGDWJCVKKJESL-XVYUCKLSSA-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/t9-,10+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172014844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).