(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione

C20H26O3 — CID 134345794

IUPAC(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
SMILESCC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1CCC3C
InChIInChI=1S/C20H26O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,12,14-15H,5,7-10H2,1-4H3/t12?,14-,15?/m1/s1
InChIKeyATAREWFSOZPQOZ-HNFVBEJKSA-N
MW314.43 g/mol
LogP4.15
Rot. Bonds3

About (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione

(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione (PubChem CID 134345794) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione.

Molecular Properties

Compound Name(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
PubChem CID134345794
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
SMILESCC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1CCC3C
InChIInChI=1S/C20H26O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,12,14-15H,5,7-10H2,1-4H3/t12?,14-,15?/m1/s1
InChIKeyATAREWFSOZPQOZ-HNFVBEJKSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The IUPAC name of (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione (CID 134345794) is (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione.
What is the SMILES notation for (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The canonical SMILES for (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione is CC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1CCC3C.
What is the InChIKey of (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The InChIKey is ATAREWFSOZPQOZ-HNFVBEJKSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,12,14-15H,5,7-10H2,1-4H3/t12?,14-,15?/m1/s1.
What are the key properties of (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
(4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione has a molecular weight of 314.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione is sourced from PubChem (CID 134345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).