[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate

C16H18O4S — CID 11659519

IUPAC[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC2(OCCO2)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C16H18O4S/c1-12(17)20-13-7-8-16(18-9-10-19-16)15(11-13)21-14-5-3-2-4-6-14/h2-8,13,15H,9-11H2,1H3/t13-,15-/m1/s1
InChIKeyMITXKBWXMRUEMY-UKRRQHHQSA-N
MW306.38 g/mol
LogP2.78
Rot. Bonds3

About [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate

[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate (PubChem CID 11659519) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate.

Molecular Properties

Compound Name[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate
PubChem CID11659519
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC2(OCCO2)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C16H18O4S/c1-12(17)20-13-7-8-16(18-9-10-19-16)15(11-13)21-14-5-3-2-4-6-14/h2-8,13,15H,9-11H2,1H3/t13-,15-/m1/s1
InChIKeyMITXKBWXMRUEMY-UKRRQHHQSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
(6S,8R)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-ol
CID 11644661
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229
Phenyl 2,3,4-Tri-O-acetyl-1-thio-alpha-L-rhamnopyranoside
CID 130197816
Phenyl 2,3,4-tri-o-acetyl-1-thio-beta-l-fucopyranoside
CID 14131728
(3-Acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
CID 21254620
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-ol
CID 11514489

Frequently Asked Questions

What is the IUPAC name of [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate?
The IUPAC name of [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate (CID 11659519) is [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate.
What is the SMILES notation for [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate?
The canonical SMILES for [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate is CC(=O)O[C@@H]1C=CC2(OCCO2)[C@H](Sc2ccccc2)C1.
What is the InChIKey of [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate?
The InChIKey is MITXKBWXMRUEMY-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12(17)20-13-7-8-16(18-9-10-19-16)15(11-13)21-14-5-3-2-4-6-14/h2-8,13,15H,9-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate?
[(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate has a molecular weight of 306.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S)-6-phenylsulfanyl-1,4-dioxaspiro[4.5]dec-9-en-8-yl] acetate is sourced from PubChem (CID 11659519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).