(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid

C25H34O4 — CID 155535887

IUPAC(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C(=O)O)=C\C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-14(2)10-17-12-16(4)25(29-17)9-8-24(5)13-19-15(3)11-20(26)22(19)18(23(27)28)6-7-21(24)25/h6,10-11,16-17,19,21-22H,7-9,12-13H2,1-5H3,(H,27,28)/b18-6+/t16-,17-,19+,21+,22-,24+,25-/m0/s1
InChIKeyCTSVZRAXIDMCJX-MDVOPQILSA-N
MW398.54 g/mol
LogP5.10
Rot. Bonds2

About (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid

(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid (PubChem CID 155535887) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid
PubChem CID155535887
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid
SMILESCC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C(=O)O)=C\C[C@H]32)O1
InChIInChI=1S/C25H34O4/c1-14(2)10-17-12-16(4)25(29-17)9-8-24(5)13-19-15(3)11-20(26)22(19)18(23(27)28)6-7-21(24)25/h6,10-11,16-17,19,21-22H,7-9,12-13H2,1-5H3,(H,27,28)/b18-6+/t16-,17-,19+,21+,22-,24+,25-/m0/s1
InChIKeyCTSVZRAXIDMCJX-MDVOPQILSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid 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'S,5R,7'R,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'-carboxylic acid?
The IUPAC name of (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid (CID 155535887) is (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid.
What is the SMILES notation for (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid?
The canonical SMILES for (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid is CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C(=O)O)=C\C[C@H]32)O1.
What is the InChIKey of (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid?
The InChIKey is CTSVZRAXIDMCJX-MDVOPQILSA-N. The full InChI is InChI=1S/C25H34O4/c1-14(2)10-17-12-16(4)25(29-17)9-8-24(5)13-19-15(3)11-20(26)22(19)18(23(27)28)6-7-21(24)25/h6,10-11,16-17,19,21-22H,7-9,12-13H2,1-5H3,(H,27,28)/b18-6+/t16-,17-,19+,21+,22-,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid?
(1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid has a molecular weight of 398.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'S,5R,7'R,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'-carboxylic acid is sourced from PubChem (CID 155535887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).