(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

C21H28O4SSi — CID 101062128

IUPAC(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
SMILESC[Si](C)(C)O[C@@H]1C=CC[C@H]2[C@@H]1C(=O)C[C@H](Sc1ccccc1)C21OCCO1
InChIInChI=1S/C21H28O4SSi/c1-27(2,3)25-18-11-7-10-16-20(18)17(22)14-19(21(16)23-12-13-24-21)26-15-8-5-4-6-9-15/h4-9,11,16,18-20H,10,12-14H2,1-3H3/t16-,18+,19-,20+/m0/s1
InChIKeyYKJKCESVRUJQHF-OJAHFUOMSA-N
MW404.60 g/mol
LogP4.28
Rot. Bonds4

About (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

(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 (PubChem CID 101062128) has the molecular formula C21H28O4SSi and a molecular weight of 404.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101062128
Molecular FormulaC21H28O4SSi
Molecular Weight404.60 g/mol
Exact Mass404.15
IUPAC Name(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
SMILESC[Si](C)(C)O[C@@H]1C=CC[C@H]2[C@@H]1C(=O)C[C@H](Sc1ccccc1)C21OCCO1
InChIInChI=1S/C21H28O4SSi/c1-27(2,3)25-18-11-7-10-16-20(18)17(22)14-19(21(16)23-12-13-24-21)26-15-8-5-4-6-9-15/h4-9,11,16,18-20H,10,12-14H2,1-3H3/t16-,18+,19-,20+/m0/s1
InChIKeyYKJKCESVRUJQHF-OJAHFUOMSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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)-8'-hydroxy-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[Si](C)(C)O[C@@H]1C=CC[C@H]2[C@@H]1C(=O)C[C@H](Sc1ccccc1)C21OCCO1.
What is the InChIKey of (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?
The InChIKey is YKJKCESVRUJQHF-OJAHFUOMSA-N. The full InChI is InChI=1S/C21H28O4SSi/c1-27(2,3)25-18-11-7-10-16-20(18)17(22)14-19(21(16)23-12-13-24-21)26-15-8-5-4-6-9-15/h4-9,11,16,18-20H,10,12-14H2,1-3H3/t16-,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.60 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 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)-3'-phenylsulfanyl-8'-trimethylsilyloxyspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 101062128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).