(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one

C19H20O3S — CID 101062121

IUPAC(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
SMILESO=C1C[C@H](Sc2ccccc2)C2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H20O3S/c20-15-11-16(23-14-4-2-1-3-5-14)19(21-8-9-22-19)18-13-7-6-12(10-13)17(15)18/h1-7,12-13,16-18H,8-11H2/t12-,13+,16+,17+,18+/m1/s1
InChIKeyHBPOZZMFPJIWJH-FGPFUNDFSA-N
MW328.43 g/mol
LogP3.30
Rot. Bonds2

About (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one

(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one (PubChem CID 101062121) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
PubChem CID101062121
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
SMILESO=C1C[C@H](Sc2ccccc2)C2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H20O3S/c20-15-11-16(23-14-4-2-1-3-5-14)19(21-8-9-22-19)18-13-7-6-12(10-13)17(15)18/h1-7,12-13,16-18H,8-11H2/t12-,13+,16+,17+,18+/m1/s1
InChIKeyHBPOZZMFPJIWJH-FGPFUNDFSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-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
(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
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
(1'R,2'S,5'S,7'R,8'S)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
CID 15448595
(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
(1'S,2'R,5'R,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one
CID 51028348
(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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one?
The IUPAC name of (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one (CID 101062121) is (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one.
What is the SMILES notation for (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one?
The canonical SMILES for (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one is O=C1C[C@H](Sc2ccccc2)C2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one?
The InChIKey is HBPOZZMFPJIWJH-FGPFUNDFSA-N. The full InChI is InChI=1S/C19H20O3S/c20-15-11-16(23-14-4-2-1-3-5-14)19(21-8-9-22-19)18-13-7-6-12(10-13)17(15)18/h1-7,12-13,16-18H,8-11H2/t12-,13+,16+,17+,18+/m1/s1.
What are the key properties of (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one?
(1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one has a molecular weight of 328.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5'S,7'S,8'R)-5'-phenylsulfanylspiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undec-9-ene]-3'-one is sourced from PubChem (CID 101062121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).