(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

C36H54O3 — CID 46184316

IUPAC(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CCC/C(C)=C/C[C@H]1CC(C)(C)OC2=CC(=O)[C@]3(CC=C(C)C)C(=O)[C@@]21CC[C@]3(C)CCC=C(C)C
InChIInChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1
InChIKeyVQYDFTBIHSSFEQ-RPVCVHJASA-N
MW534.83 g/mol
LogP9.80
Rot. Bonds10

About (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (PubChem CID 46184316) has the molecular formula C36H54O3 and a molecular weight of 534.83 g/mol. Its IUPAC name is (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.

Molecular Properties

Compound Name(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID46184316
Molecular FormulaC36H54O3
Molecular Weight534.83 g/mol
Exact Mass534.41
IUPAC Name(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CCC/C(C)=C/C[C@H]1CC(C)(C)OC2=CC(=O)[C@]3(CC=C(C)C)C(=O)[C@@]21CC[C@]3(C)CCC=C(C)C
InChIInChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1
InChIKeyVQYDFTBIHSSFEQ-RPVCVHJASA-N
XLogP9.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The IUPAC name of (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (CID 46184316) is (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.
What is the SMILES notation for (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The canonical SMILES for (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is CC(C)=CCC/C(C)=C/C[C@H]1CC(C)(C)OC2=CC(=O)[C@]3(CC=C(C)C)C(=O)[C@@]21CC[C@]3(C)CCC=C(C)C.
What is the InChIKey of (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The InChIKey is VQYDFTBIHSSFEQ-RPVCVHJASA-N. The full InChI is InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1.
What are the key properties of (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
(1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione has a molecular weight of 534.83 g/mol, XLogP of 9.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is sourced from PubChem (CID 46184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).