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

C18H20O4S — CID 101062129

IUPAC(3'S,4'aS,8'R,8'aS)-8'-hydroxy-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=C[C@@H](O)[C@@H]12
InChIInChI=1S/C18H20O4S/c19-14-8-4-7-13-17(14)15(20)11-16(18(13)21-9-10-22-18)23-12-5-2-1-3-6-12/h1-6,8,13-14,16-17,19H,7,9-11H2/t13-,14+,16-,17-/m0/s1
InChIKeyICVAAECZMPYRKZ-FSDCSDTHSA-N
MW332.42 g/mol
LogP2.42
Rot. Bonds2

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

(3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (PubChem CID 101062129) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
PubChem CID101062129
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(3'S,4'aS,8'R,8'aS)-8'-hydroxy-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=C[C@@H](O)[C@@H]12
InChIInChI=1S/C18H20O4S/c19-14-8-4-7-13-17(14)15(20)11-16(18(13)21-9-10-22-18)23-12-5-2-1-3-6-12/h1-6,8,13-14,16-17,19H,7,9-11H2/t13-,14+,16-,17-/m0/s1
InChIKeyICVAAECZMPYRKZ-FSDCSDTHSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(3'R,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448596
(3'R,4'aR,8'R,8'aR)-3'-phenylsulfanyl-8'-trimethylsilyloxyspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448598
(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062122
(3'S,4'aS,8'aR)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062123
(3'R,4'aS,8'aR)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062124
(3'S,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062125
(3'S,4'aS,8'S,8'aS)-3'-phenylsulfanyl-8'-trimethylsilyloxyspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062126
(3'S,4'aS,8'R,8'aS)-3'-phenylsulfanyl-8'-trimethylsilyloxyspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062128

Frequently Asked Questions

What is the IUPAC name of (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The IUPAC name of (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one (CID 101062129) is (3'S,4'aS,8'R,8'aS)-8'-hydroxy-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'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The canonical SMILES for (3'S,4'aS,8'R,8'aS)-8'-hydroxy-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=C[C@@H](O)[C@@H]12.
What is the InChIKey of (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
The InChIKey is ICVAAECZMPYRKZ-FSDCSDTHSA-N. The full InChI is InChI=1S/C18H20O4S/c19-14-8-4-7-13-17(14)15(20)11-16(18(13)21-9-10-22-18)23-12-5-2-1-3-6-12/h1-6,8,13-14,16-17,19H,7,9-11H2/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one?
(3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one has a molecular weight of 332.42 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'aS,8'R,8'aS)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 101062129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).