(3R,7E,9R,10R,11S)-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

C18H20O7 — CID 101306743

IUPAC(3R,7E,9R,10R,11S)-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
SMILESCC[C@H]1[C@H](O)C2=C(C[C@@]3(C)C(=O)OC(=O)/C3=C/[C@H]1CC)C(=O)OC2=O
InChIInChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-/t8-,9-,13+,18-/m1/s1
InChIKeyVERYNZFRBNJXKD-SXWBHPAMSA-N
MW348.35 g/mol
LogP1.20
Rot. Bonds2

About (3R,7E,9R,10R,11S)-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

(3R,7E,9R,10R,11S)-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 (PubChem CID 101306743) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is (3R,7E,9R,10R,11S)-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.

Molecular Properties

Compound Name(3R,7E,9R,10R,11S)-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
PubChem CID101306743
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name(3R,7E,9R,10R,11S)-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
SMILESCC[C@H]1[C@H](O)C2=C(C[C@@]3(C)C(=O)OC(=O)/C3=C/[C@H]1CC)C(=O)OC2=O
InChIInChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-/t8-,9-,13+,18-/m1/s1
InChIKeyVERYNZFRBNJXKD-SXWBHPAMSA-N
XLogP1.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,7E,9R,10R,11S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7E,9R,10R,11S)-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?
The IUPAC name of (3R,7E,9R,10R,11S)-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 101306743) is (3R,7E,9R,10R,11S)-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.
What is the SMILES notation for (3R,7E,9R,10R,11S)-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?
The canonical SMILES for (3R,7E,9R,10R,11S)-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 is CC[C@H]1[C@H](O)C2=C(C[C@@]3(C)C(=O)OC(=O)/C3=C/[C@H]1CC)C(=O)OC2=O.
What is the InChIKey of (3R,7E,9R,10R,11S)-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?
The InChIKey is VERYNZFRBNJXKD-SXWBHPAMSA-N. The full InChI is InChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-/t8-,9-,13+,18-/m1/s1.
What are the key properties of (3R,7E,9R,10R,11S)-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?
(3R,7E,9R,10R,11S)-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 has a molecular weight of 348.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7E,9R,10R,11S)-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 is sourced from PubChem (CID 101306743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).