(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane

C18H24O2S — CID 10902799

IUPAC(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC=C1C[C@@H](CCSc2ccccc2)O[C@@]2(CCCCO2)C1
InChIInChI=1S/C18H24O2S/c1-15-13-16(9-12-21-17-7-3-2-4-8-17)20-18(14-15)10-5-6-11-19-18/h2-4,7-8,16H,1,5-6,9-14H2/t16-,18+/m1/s1
InChIKeyBRNHHVNJGPKJBD-AEFFLSMTSA-N
MW304.45 g/mol
LogP4.80
Rot. Bonds4

About (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane

(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane (PubChem CID 10902799) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
PubChem CID10902799
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC=C1C[C@@H](CCSc2ccccc2)O[C@@]2(CCCCO2)C1
InChIInChI=1S/C18H24O2S/c1-15-13-16(9-12-21-17-7-3-2-4-8-17)20-18(14-15)10-5-6-11-19-18/h2-4,7-8,16H,1,5-6,9-14H2/t16-,18+/m1/s1
InChIKeyBRNHHVNJGPKJBD-AEFFLSMTSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.80
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

Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 14167471
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
CID 134936612
(6R,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134937002
(6S,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134938211
(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
CID 135049708
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane (CID 10902799) is (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane is C=C1C[C@@H](CCSc2ccccc2)O[C@@]2(CCCCO2)C1.
What is the InChIKey of (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane?
The InChIKey is BRNHHVNJGPKJBD-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24O2S/c1-15-13-16(9-12-21-17-7-3-2-4-8-17)20-18(14-15)10-5-6-11-19-18/h2-4,7-8,16H,1,5-6,9-14H2/t16-,18+/m1/s1.
What are the key properties of (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane?
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane has a molecular weight of 304.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 10902799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).