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

C25H36O2 — CID 149356934

IUPAC(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@@H]12
InChIInChI=1S/C25H36O2/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/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3/t17-,20+,21+,22-,24-,25+/m0/s1
InChIKeyYHDCEAQTLJKEIK-PURYDZRESA-N
MW368.56 g/mol
LogP6.08
Rot. Bonds5

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

(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (PubChem CID 149356934) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
PubChem CID149356934
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@@H]12
InChIInChI=1S/C25H36O2/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/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3/t17-,20+,21+,22-,24-,25+/m0/s1
InChIKeyYHDCEAQTLJKEIK-PURYDZRESA-N
XLogP6.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-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

Related Compounds

(1R,3S,7S,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 11291538
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166634358
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
(1R,3S,7R,8E,11R,12S)-12-hydroxy-12-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 162655768
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-8-(hydroxymethyl)-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
CID 53359839
9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
CID 85437810
(1'S,2S,3S,3'S,5S,7'S,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 162953426
(1'R,2S,3S,3'S,5R,7'R,8'E)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 139246831
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The IUPAC name of (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (CID 149356934) is (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The canonical SMILES for (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@@H]12.
What is the InChIKey of (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The InChIKey is YHDCEAQTLJKEIK-PURYDZRESA-N. The full InChI is InChI=1S/C25H36O2/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/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3/t17-,20+,21+,22-,24-,25+/m0/s1.
What are the key properties of (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde has a molecular weight of 368.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is sourced from PubChem (CID 149356934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).