(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one

C23H30O4 — CID 58143246

IUPAC(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@H]2C[C@]3(COC(C)(C)O3)C[C@H]2C1=O
InChIInChI=1S/C23H30O4/c1-6-14-8-13(3)9-15(7-2)18(14)19-20(24)16-10-23(11-17(16)21(19)25)12-26-22(4,5)27-23/h8-9,16-17,24H,6-7,10-12H2,1-5H3/t16-,17+,23+/m0/s1
InChIKeyWWDXYWGEZXLSMN-YGKZAACZSA-N
MW370.49 g/mol
LogP4.52
Rot. Bonds3

About (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one

(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one (PubChem CID 58143246) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
PubChem CID58143246
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@H]2C[C@]3(COC(C)(C)O3)C[C@H]2C1=O
InChIInChI=1S/C23H30O4/c1-6-14-8-13(3)9-15(7-2)18(14)19-20(24)16-10-23(11-17(16)21(19)25)12-26-22(4,5)27-23/h8-9,16-17,24H,6-7,10-12H2,1-5H3/t16-,17+,23+/m0/s1
InChIKeyWWDXYWGEZXLSMN-YGKZAACZSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one?
The IUPAC name of (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one (CID 58143246) is (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one.
What is the SMILES notation for (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one?
The canonical SMILES for (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one is CCc1cc(C)cc(CC)c1C1=C(O)[C@H]2C[C@]3(COC(C)(C)O3)C[C@H]2C1=O.
What is the InChIKey of (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one?
The InChIKey is WWDXYWGEZXLSMN-YGKZAACZSA-N. The full InChI is InChI=1S/C23H30O4/c1-6-14-8-13(3)9-15(7-2)18(14)19-20(24)16-10-23(11-17(16)21(19)25)12-26-22(4,5)27-23/h8-9,16-17,24H,6-7,10-12H2,1-5H3/t16-,17+,23+/m0/s1.
What are the key properties of (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one?
(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one has a molecular weight of 370.49 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one is sourced from PubChem (CID 58143246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).