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

C27H38O4 — CID 10993623

IUPAC(1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCCC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C27H38O4/c1-10-17(4)20(28)27-21(29)19-13-14-24(5,6)31-22(19)26(9,23(27)30)15-18(25(27,7)8)12-11-16(2)3/h11,13-14,17-18H,10,12,15H2,1-9H3/t17?,18-,26+,27-/m1/s1
InChIKeyCIMLTJLAJZUYBN-DAYBPDHMSA-N
MW426.60 g/mol
LogP5.77
Rot. Bonds5

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

(1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 10993623) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID10993623
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCCC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C27H38O4/c1-10-17(4)20(28)27-21(29)19-13-14-24(5,6)31-22(19)26(9,23(27)30)15-18(25(27,7)8)12-11-16(2)3/h11,13-14,17-18H,10,12,15H2,1-9H3/t17?,18-,26+,27-/m1/s1
InChIKeyCIMLTJLAJZUYBN-DAYBPDHMSA-N
XLogP5.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.77
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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 10993623) is (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CCC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O.
What is the InChIKey of (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is CIMLTJLAJZUYBN-DAYBPDHMSA-N. The full InChI is InChI=1S/C27H38O4/c1-10-17(4)20(28)27-21(29)19-13-14-24(5,6)31-22(19)26(9,23(27)30)15-18(25(27,7)8)12-11-16(2)3/h11,13-14,17-18H,10,12,15H2,1-9H3/t17?,18-,26+,27-/m1/s1.
What are the key properties of (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 426.60 g/mol, XLogP of 5.77, 5 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-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 10993623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).