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

C36H52O4 — CID 73350739

IUPAC(1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-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@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
InChIInChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26?,27-,34+,35+,36-/m0/s1
InChIKeyPOHAQGQGMQNIJP-DCKDSAPASA-N
MW548.81 g/mol
LogP8.83
Rot. Bonds10

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

(1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 73350739) has the molecular formula C36H52O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

Compound Name(1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID73350739
Molecular FormulaC36H52O4
Molecular Weight548.81 g/mol
Exact Mass548.39
IUPAC Name(1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-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@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
InChIInChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26?,27-,34+,35+,36-/m0/s1
InChIKeyPOHAQGQGMQNIJP-DCKDSAPASA-N
XLogP8.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 58.83
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'}

Analyze (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The IUPAC name of (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 73350739) is (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.
What is the SMILES notation for (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The canonical SMILES for (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-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@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O.
What is the InChIKey of (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is POHAQGQGMQNIJP-DCKDSAPASA-N. The full InChI is InChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26?,27-,34+,35+,36-/m0/s1.
What are the key properties of (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 548.81 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,11S)-4,4,10-trimethyl-9-(2-methylbutanoyl)-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 73350739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).