(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

C20H24O4 — CID 118291087

IUPAC(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H24O4/c1-14-17-8-7-15(13-21)18(22)19(17,16-5-3-2-4-6-16)9-10-20(14)23-11-12-24-20/h2-6,13-14,17,21H,7-12H2,1H3/b15-13-/t14-,17-,19+/m0/s1
InChIKeyGWMHMHXMYKMYQO-WEIDBCSVSA-N
MW328.41 g/mol
LogP3.52
Rot. Bonds1

About (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (PubChem CID 118291087) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
PubChem CID118291087
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C20H24O4/c1-14-17-8-7-15(13-21)18(22)19(17,16-5-3-2-4-6-16)9-10-20(14)23-11-12-24-20/h2-6,13-14,17,21H,7-12H2,1H3/b15-13-/t14-,17-,19+/m0/s1
InChIKeyGWMHMHXMYKMYQO-WEIDBCSVSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (CID 118291087) is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The canonical SMILES for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is C[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The InChIKey is GWMHMHXMYKMYQO-WEIDBCSVSA-N. The full InChI is InChI=1S/C20H24O4/c1-14-17-8-7-15(13-21)18(22)19(17,16-5-3-2-4-6-16)9-10-20(14)23-11-12-24-20/h2-6,13-14,17,21H,7-12H2,1H3/b15-13-/t14-,17-,19+/m0/s1.
What are the key properties of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one has a molecular weight of 328.41 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 118291087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).