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

C18H20O3S — CID 101062122

IUPAC(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
SMILESO=C1C[C@@H](Sc2ccccc2)C2(OCCO2)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C18H20O3S/c19-16-12-17(22-13-6-2-1-3-7-13)18(20-10-11-21-18)15-9-5-4-8-14(15)16/h1-7,14-15,17H,8-12H2/t14-,15+,17+/m0/s1
InChIKeyKSALGPGTUXKYMM-ZMSDIMECSA-N
MW316.42 g/mol
LogP3.45
Rot. Bonds2

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

(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (PubChem CID 101062122) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
PubChem CID101062122
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
SMILESO=C1C[C@@H](Sc2ccccc2)C2(OCCO2)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C18H20O3S/c19-16-12-17(22-13-6-2-1-3-7-13)18(20-10-11-21-18)15-9-5-4-8-14(15)16/h1-7,14-15,17H,8-12H2/t14-,15+,17+/m0/s1
InChIKeyKSALGPGTUXKYMM-ZMSDIMECSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(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
(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
10'-Phenylsulfanylspiro[1,3-dioxolane-2,4'-tricyclo[6.2.2.01,6]dodecane]-9'-one
CID 153518098
(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

Frequently Asked Questions

What is the IUPAC name of (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The IUPAC name of (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (CID 101062122) is (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The canonical SMILES for (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is O=C1C[C@@H](Sc2ccccc2)C2(OCCO2)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The InChIKey is KSALGPGTUXKYMM-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H20O3S/c19-16-12-17(22-13-6-2-1-3-7-13)18(20-10-11-21-18)15-9-5-4-8-14(15)16/h1-7,14-15,17H,8-12H2/t14-,15+,17+/m0/s1.
What are the key properties of (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one has a molecular weight of 316.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 101062122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).