(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

C19H23FO3 — CID 118291743

IUPAC(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C19H23FO3/c1-13-16-6-3-7-17(21)18(16,14-4-2-5-15(20)12-14)8-9-19(13)22-10-11-23-19/h2,4-5,12-13,16H,3,6-11H2,1H3/t13-,16-,18+/m0/s1
InChIKeyLLLOGLFNFCWZQE-QANKJYHBSA-N
MW318.39 g/mol
LogP3.61
Rot. Bonds1

About (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (PubChem CID 118291743) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
PubChem CID118291743
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C19H23FO3/c1-13-16-6-3-7-17(21)18(16,14-4-2-5-15(20)12-14)8-9-19(13)22-10-11-23-19/h2,4-5,12-13,16H,3,6-11H2,1H3/t13-,16-,18+/m0/s1
InChIKeyLLLOGLFNFCWZQE-QANKJYHBSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (CID 118291743) is (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is C[C@H]1[C@@H]2CCCC(=O)[C@@]2(c2cccc(F)c2)CCC12OCCO2.
What is the InChIKey of (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is LLLOGLFNFCWZQE-QANKJYHBSA-N. The full InChI is InChI=1S/C19H23FO3/c1-13-16-6-3-7-17(21)18(16,14-4-2-5-15(20)12-14)8-9-19(13)22-10-11-23-19/h2,4-5,12-13,16H,3,6-11H2,1H3/t13-,16-,18+/m0/s1.
What are the key properties of (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
(4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one has a molecular weight of 318.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S,8'aS)-8'a-(3-fluorophenyl)-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 118291743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).