(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C26H36O4 — CID 11811708

IUPAC(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C
InChIInChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1
InChIKeyJSVUKSQJGVQKBT-CXAHNHKCSA-N
MW412.57 g/mol
LogP5.38
Rot. Bonds4

About (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 11811708) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

Compound Name(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID11811708
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C
InChIInChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1
InChIKeyJSVUKSQJGVQKBT-CXAHNHKCSA-N
XLogP5.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The IUPAC name of (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 11811708) is (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.
What is the SMILES notation for (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The canonical SMILES for (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C.
What is the InChIKey of (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is JSVUKSQJGVQKBT-CXAHNHKCSA-N. The full InChI is InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1.
What are the key properties of (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 412.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R)-1,4,4,10,10-pentamethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 11811708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).