3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]

C20H26O2S — CID 500129

IUPAC3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
SMILESC1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2
InChIInChI=1S/C20H26O2S/c1-2-7-13-20(21-14-15-22-20)19-16(8-4-1)11-12-18(19)23-17-9-5-3-6-10-17/h3,5-6,8-10,18-19H,1-2,4,7,11-15H2
InChIKeyIFZRGLLWHBHOTE-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.19
Rot. Bonds2

About 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]

3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene] (PubChem CID 500129) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene].

Molecular Properties

Compound Name3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
PubChem CID500129
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
SMILESC1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2
InChIInChI=1S/C20H26O2S/c1-2-7-13-20(21-14-15-22-20)19-16(8-4-1)11-12-18(19)23-17-9-5-3-6-10-17/h3,5-6,8-10,18-19H,1-2,4,7,11-15H2
InChIKeyIFZRGLLWHBHOTE-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10447886
9-[(Z)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10470423
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090
9-(3-Phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane
CID 11129631
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
CID 11186293
17'-Phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
CID 11211816

Frequently Asked Questions

What is the IUPAC name of 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]?
The IUPAC name of 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene] (CID 500129) is 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene].
What is the SMILES notation for 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]?
The canonical SMILES for 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene] is C1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2.
What is the InChIKey of 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]?
The InChIKey is IFZRGLLWHBHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-2-7-13-20(21-14-15-22-20)19-16(8-4-1)11-12-18(19)23-17-9-5-3-6-10-17/h3,5-6,8-10,18-19H,1-2,4,7,11-15H2.
What are the key properties of 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]?
3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene] has a molecular weight of 330.49 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene] is sourced from PubChem (CID 500129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).