(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde

C25H34O2 — CID 139589868

IUPAC(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@H]3C)C(C=O)=CC[C@@H]12
InChIInChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,15,17-18,20,22H,10-14H2,1-5H3/b8-6-,19-9?/t17-,18+,20+,22-,25+/m0/s1
InChIKeyBUCPXTDRLMUVPM-ZODIDHNDSA-N
MW366.55 g/mol
LogP6.00
Rot. Bonds4

About (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde

(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde (PubChem CID 139589868) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde
PubChem CID139589868
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde
SMILESCC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@H]3C)C(C=O)=CC[C@@H]12
InChIInChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,15,17-18,20,22H,10-14H2,1-5H3/b8-6-,19-9?/t17-,18+,20+,22-,25+/m0/s1
InChIKeyBUCPXTDRLMUVPM-ZODIDHNDSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde?
The IUPAC name of (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde (CID 139589868) is (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde.
What is the SMILES notation for (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde?
The canonical SMILES for (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde is CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@H]3C)C(C=O)=CC[C@@H]12.
What is the InChIKey of (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde?
The InChIKey is BUCPXTDRLMUVPM-ZODIDHNDSA-N. The full InChI is InChI=1S/C25H34O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,15,17-18,20,22H,10-14H2,1-5H3/b8-6-,19-9?/t17-,18+,20+,22-,25+/m0/s1.
What are the key properties of (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde?
(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde has a molecular weight of 366.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde is sourced from PubChem (CID 139589868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).