(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one

C20H24O3S — CID 15448597

IUPAC(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
SMILESCC1=C(C)C[C@@H]2[C@H](C1)C(=O)C[C@H](Sc1ccccc1)C21OCCO1
InChIInChI=1S/C20H24O3S/c1-13-10-16-17(11-14(13)2)20(22-8-9-23-20)19(12-18(16)21)24-15-6-4-3-5-7-15/h3-7,16-17,19H,8-12H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyFDQMSUGTAVTGLI-SCTDSRPQSA-N
MW344.48 g/mol
LogP4.23
Rot. Bonds2

About (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one

(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (PubChem CID 15448597) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
PubChem CID15448597
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
SMILESCC1=C(C)C[C@@H]2[C@H](C1)C(=O)C[C@H](Sc1ccccc1)C21OCCO1
InChIInChI=1S/C20H24O3S/c1-13-10-16-17(11-14(13)2)20(22-8-9-23-20)19(12-18(16)21)24-15-6-4-3-5-7-15/h3-7,16-17,19H,8-12H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyFDQMSUGTAVTGLI-SCTDSRPQSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one with MolForge

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(3'R,4'aR,8'S,8'aR)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 11232837
(3'R,4'aR,8'S,8'aR)-3'-phenylsulfanyl-8'-trimethylsilyloxyspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 11281161
(1'R,2'S,5'R,7'R,8'S)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
CID 11427433
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10617444
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one
CID 11098752

Frequently Asked Questions

What is the IUPAC name of (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The IUPAC name of (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (CID 15448597) is (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The canonical SMILES for (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is CC1=C(C)C[C@@H]2[C@H](C1)C(=O)C[C@H](Sc1ccccc1)C21OCCO1.
What is the InChIKey of (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The InChIKey is FDQMSUGTAVTGLI-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H24O3S/c1-13-10-16-17(11-14(13)2)20(22-8-9-23-20)19(12-18(16)21)24-15-6-4-3-5-7-15/h3-7,16-17,19H,8-12H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one has a molecular weight of 344.48 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 15448597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).