(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol

C17H22O3S — CID 11779924

IUPAC(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCCO[C@@H]1C=C[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C17H22O3S/c1-2-19-17-12-11-15(18)16(20-17)10-6-7-13-21-14-8-4-3-5-9-14/h3-9,11-12,15-18H,2,10,13H2,1H3/b7-6+/t15-,16+,17-/m0/s1
InChIKeySNJJYWAOJCFIBR-AKLKCZIESA-N
MW306.43 g/mol
LogP3.40
Rot. Bonds7

About (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol

(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 11779924) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol
PubChem CID11779924
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol
SMILESCCO[C@@H]1C=C[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C17H22O3S/c1-2-19-17-12-11-15(18)16(20-17)10-6-7-13-21-14-8-4-3-5-9-14/h3-9,11-12,15-18H,2,10,13H2,1H3/b7-6+/t15-,16+,17-/m0/s1
InChIKeySNJJYWAOJCFIBR-AKLKCZIESA-N
XLogP3.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 131852154
(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
CID 11748235
5-phenylsulfanylpent-3-en-2-one
CID 57042164
(2S,3R,6S)-6-ethoxy-2-[(2S,3R)-3-methyloxiran-2-yl]-3,6-dihydro-2H-pyran-3-ol
CID 131844419
(S)-[(2S,3R,6S)-6-ethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]-phenylmethanol
CID 11681901
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
octadec-2-enylsulfanylbenzene
CID 54280562
(2R,3S,6S)-2-methyl-6-phenylmethoxy-3,6-dihydro-2H-pyran-3-ol
CID 102291658
(2S,3R,6R)-2-methyl-6-phenylmethoxy-3,6-dihydro-2H-pyran-3-ol
CID 71403552
(2R,3R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-3,6-dihydro-2H-pyran-3-ol
CID 177419468
[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909
acetic acid;(6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl)methanol
CID 70572460

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol (CID 11779924) is (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol is CCO[C@@H]1C=C[C@H](O)[C@@H](C/C=C/CSc2ccccc2)O1.
What is the InChIKey of (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is SNJJYWAOJCFIBR-AKLKCZIESA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-19-17-12-11-15(18)16(20-17)10-6-7-13-21-14-8-4-3-5-9-14/h3-9,11-12,15-18H,2,10,13H2,1H3/b7-6+/t15-,16+,17-/m0/s1.
What are the key properties of (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol?
(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 306.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 11779924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).