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

C20H23FO4 — CID 118291106

IUPAC(2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C20H23FO4/c1-13-17-7-2-14(12-22)18(23)19(17,15-3-5-16(21)6-4-15)8-9-20(13)24-10-11-25-20/h3-6,12-13,17,22H,2,7-11H2,1H3/b14-12-/t13-,17-,19+/m0/s1
InChIKeyOSJANGNTIPSVPQ-ILHRLKFOSA-N
MW346.40 g/mol
LogP3.66
Rot. Bonds1

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

(2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (PubChem CID 118291106) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is (2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
PubChem CID118291106
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name(2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C20H23FO4/c1-13-17-7-2-14(12-22)18(23)19(17,15-3-5-16(21)6-4-15)8-9-20(13)24-10-11-25-20/h3-6,12-13,17,22H,2,7-11H2,1H3/b14-12-/t13-,17-,19+/m0/s1
InChIKeyOSJANGNTIPSVPQ-ILHRLKFOSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.66
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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (CID 118291106) is (2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[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(c2ccc(F)cc2)CCC12OCCO2.
What is the InChIKey of (2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The InChIKey is OSJANGNTIPSVPQ-ILHRLKFOSA-N. The full InChI is InChI=1S/C20H23FO4/c1-13-17-7-2-14(12-22)18(23)19(17,15-3-5-16(21)6-4-15)8-9-20(13)24-10-11-25-20/h3-6,12-13,17,22H,2,7-11H2,1H3/b14-12-/t13-,17-,19+/m0/s1.
What are the key properties of (2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
(2'Z,4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one has a molecular weight of 346.40 g/mol, XLogP of 3.66, 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)-8'a-(4-fluorophenyl)-2'-(hydroxymethylidene)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 118291106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).