(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid

C19H26O4 — CID 134838453

IUPAC(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid
SMILESCC1C2=CC[C@@]3(C(=O)O)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C19H26O4/c1-13-14-6-8-18(16(20)21)7-4-3-5-15(18)17(14,2)9-10-19(13)22-11-12-23-19/h5-6,13H,3-4,7-12H2,1-2H3,(H,20,21)/t13?,17-,18-/m0/s1
InChIKeyMHPJKXZOPNFLFP-RHGDZWTLSA-N
MW318.41 g/mol
LogP3.68
Rot. Bonds1

About (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid

(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid (PubChem CID 134838453) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid.

Molecular Properties

Compound Name(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid
PubChem CID134838453
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid
SMILESCC1C2=CC[C@@]3(C(=O)O)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C19H26O4/c1-13-14-6-8-18(16(20)21)7-4-3-5-15(18)17(14,2)9-10-19(13)22-11-12-23-19/h5-6,13H,3-4,7-12H2,1-2H3,(H,20,21)/t13?,17-,18-/m0/s1
InChIKeyMHPJKXZOPNFLFP-RHGDZWTLSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-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 (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid?
The IUPAC name of (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid (CID 134838453) is (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid.
What is the SMILES notation for (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid?
The canonical SMILES for (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid is CC1C2=CC[C@@]3(C(=O)O)CCCC=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid?
The InChIKey is MHPJKXZOPNFLFP-RHGDZWTLSA-N. The full InChI is InChI=1S/C19H26O4/c1-13-14-6-8-18(16(20)21)7-4-3-5-15(18)17(14,2)9-10-19(13)22-11-12-23-19/h5-6,13H,3-4,7-12H2,1-2H3,(H,20,21)/t13?,17-,18-/m0/s1.
What are the key properties of (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid?
(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid has a molecular weight of 318.41 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid is sourced from PubChem (CID 134838453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).