(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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

C25H34O4 — CID 71655010

IUPAC(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@]4(O)/C(C=O)=C\C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-15(2)10-19-12-17(4)24(29-19)9-8-23(5)13-20-16(3)11-22(27)25(20,28)18(14-26)6-7-21(23)24/h6,10-11,14,17,19-21,28H,7-9,12-13H2,1-5H3/b18-6-/t17-,19-,20+,21+,23+,24-,25-/m0/s1
InChIKeyMNTJKNWRCITJMY-JCBJYGFASA-N
MW398.54 g/mol
LogP4.33
Rot. Bonds2

About (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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

(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 (PubChem CID 71655010) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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.

Molecular Properties

Compound Name(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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
PubChem CID71655010
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@]4(O)/C(C=O)=C\C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-15(2)10-19-12-17(4)24(29-19)9-8-23(5)13-20-16(3)11-22(27)25(20,28)18(14-26)6-7-21(23)24/h6,10-11,14,17,19-21,28H,7-9,12-13H2,1-5H3/b18-6-/t17-,19-,20+,21+,23+,24-,25-/m0/s1
InChIKeyMNTJKNWRCITJMY-JCBJYGFASA-N
XLogP4.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 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 (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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?
The IUPAC name of (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 71655010) is (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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.
What is the SMILES notation for (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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?
The canonical SMILES for (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@]4(O)/C(C=O)=C\C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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?
The InChIKey is MNTJKNWRCITJMY-JCBJYGFASA-N. The full InChI is InChI=1S/C25H34O4/c1-15(2)10-19-12-17(4)24(29-19)9-8-23(5)13-20-16(3)11-22(27)25(20,28)18(14-26)6-7-21(23)24/h6,10-11,14,17,19-21,28H,7-9,12-13H2,1-5H3/b18-6-/t17-,19-,20+,21+,23+,24-,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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?
(1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 has a molecular weight of 398.54 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'R,5R,7'R,8'E,11'R)-7'-hydroxy-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 is sourced from PubChem (CID 71655010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).