3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid

C17H24O5 — CID 54061352

IUPAC3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid
SMILESCC(C=CC12O[C@]1(C)CC1(CC2(C)C)OCCO1)=CC(=O)O
InChIInChI=1S/C17H24O5/c1-12(9-13(18)19)5-6-17-14(2,3)10-16(20-7-8-21-16)11-15(17,4)22-17/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19)/t15-,17?/m1/s1
InChIKeyLZYDVFICVAEVBT-LDCVWXEPSA-N
MW308.37 g/mol
LogP2.66
Rot. Bonds3

About 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid

3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid (PubChem CID 54061352) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid
PubChem CID54061352
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid
SMILESCC(C=CC12O[C@]1(C)CC1(CC2(C)C)OCCO1)=CC(=O)O
InChIInChI=1S/C17H24O5/c1-12(9-13(18)19)5-6-17-14(2,3)10-16(20-7-8-21-16)11-15(17,4)22-17/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19)/t15-,17?/m1/s1
InChIKeyLZYDVFICVAEVBT-LDCVWXEPSA-N
XLogP2.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid 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

(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
CID 22848146
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 20839989
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 6444994
methyl (2E,4E)-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-methylpenta-2,4-dienoate
CID 15608902
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
5-(4-hydroxy-5,5-dimethyl-7-oxo-1-oxaspiro[2.5]octan-4-yl)-3-methylpenta-2,4-dienoic acid
CID 162876308
(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
CID 11243879
(2Z,4E)-5-[(1R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750631
5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid
CID 539246
[3,4,5-tribenzoyloxy-6-[4-(2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl)but-3-en-2-yloxy]oxan-2-yl]methyl benzoate
CID 174160126
(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
CID 6504642
(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
CID 10683995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid (CID 54061352) is 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid is CC(C=CC12O[C@]1(C)CC1(CC2(C)C)OCCO1)=CC(=O)O.
What is the InChIKey of 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid?
The InChIKey is LZYDVFICVAEVBT-LDCVWXEPSA-N. The full InChI is InChI=1S/C17H24O5/c1-12(9-13(18)19)5-6-17-14(2,3)10-16(20-7-8-21-16)11-15(17,4)22-17/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19)/t15-,17?/m1/s1.
What are the key properties of 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid?
3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid has a molecular weight of 308.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(6'R)-2',2',6'-trimethylspiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 54061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).