1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone

C16H22O3S — CID 20677803

IUPAC1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
SMILESCC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C
InChIInChI=1S/C16H22O3S/c1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4/h5-10,13-15,18H,1-4H3
InChIKeyRNIRIEXDEJVGMJ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.12
Rot. Bonds3

About 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone

1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone (PubChem CID 20677803) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
PubChem CID20677803
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone
SMILESCC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C
InChIInChI=1S/C16H22O3S/c1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4/h5-10,13-15,18H,1-4H3
InChIKeyRNIRIEXDEJVGMJ-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677805
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
6-Ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-ol
CID 68205857
2-Ethyl-4,5-dimethyl-6-phenylsulfanyloxan-3-ol
CID 68205886
1-[(2R,3S,4S,5S,6S)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyl-6-phenylsulfanyloxan-3-yl]-2,2-dimethylpropan-1-one
CID 70250716
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
Bis(1-(5-hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone);bis(1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone)
CID 90716651
4-Methoxy-2-methyl-6-phenylsulfanyloxane-3,5-diol;4-methoxy-2,5,6-trimethyloxane-3-carbaldehyde
CID 91427889
methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 130186840
methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157239157
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266373
(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-ol
CID 163437678

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The IUPAC name of 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone (CID 20677803) is 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone.
What is the SMILES notation for 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The canonical SMILES for 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone is CC(=O)C1OC(Sc2ccccc2)C(O)C(C)C1(C)C.
What is the InChIKey of 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
The InChIKey is RNIRIEXDEJVGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-10-13(18)15(20-12-8-6-5-7-9-12)19-14(11(2)17)16(10,3)4/h5-10,13-15,18H,1-4H3.
What are the key properties of 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone?
1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone has a molecular weight of 294.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-3,3,4-trimethyl-6-phenylsulfanyloxan-2-yl)ethanone is sourced from PubChem (CID 20677803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).