(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol

C20H26O4 — CID 70467050

IUPAC(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESCc1ccc(CC=C(O)[C@H]2C[C@H]3[C@@H](CC34OCCO4)C2O)c(C)c1
InChIInChI=1S/C20H26O4/c1-12-3-4-14(13(2)9-12)5-6-18(21)15-10-17-16(19(15)22)11-20(17)23-7-8-24-20/h3-4,6,9,15-17,19,21-22H,5,7-8,10-11H2,1-2H3/t15-,16-,17+,19?/m1/s1
InChIKeyOQYNOYRPVFDLMX-VLFFPSDRSA-N
MW330.42 g/mol
LogP3.05
Rot. Bonds3

About (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol

(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (PubChem CID 70467050) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.

Molecular Properties

Compound Name(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
PubChem CID70467050
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESCc1ccc(CC=C(O)[C@H]2C[C@H]3[C@@H](CC34OCCO4)C2O)c(C)c1
InChIInChI=1S/C20H26O4/c1-12-3-4-14(13(2)9-12)5-6-18(21)15-10-17-16(19(15)22)11-20(17)23-7-8-24-20/h3-4,6,9,15-17,19,21-22H,5,7-8,10-11H2,1-2H3/t15-,16-,17+,19?/m1/s1
InChIKeyOQYNOYRPVFDLMX-VLFFPSDRSA-N
XLogP3.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol 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,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The IUPAC name of (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (CID 70467050) is (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.
What is the SMILES notation for (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The canonical SMILES for (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is Cc1ccc(CC=C(O)[C@H]2C[C@H]3[C@@H](CC34OCCO4)C2O)c(C)c1.
What is the InChIKey of (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The InChIKey is OQYNOYRPVFDLMX-VLFFPSDRSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-3-4-14(13(2)9-12)5-6-18(21)15-10-17-16(19(15)22)11-20(17)23-7-8-24-20/h3-4,6,9,15-17,19,21-22H,5,7-8,10-11H2,1-2H3/t15-,16-,17+,19?/m1/s1.
What are the key properties of (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
(1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol has a molecular weight of 330.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'S,5'S)-3'-[3-(2,4-dimethylphenyl)-1-hydroxyprop-1-enyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is sourced from PubChem (CID 70467050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).