(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran

C20H28O3S — CID 11302507

IUPAC(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
SMILESC=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CS(=O)c2ccccc2)O1
InChIInChI=1S/C20H28O3S/c1-4-9-17-10-8-11-18(23-17)14-20(22-3)16(2)15-24(21)19-12-6-5-7-13-19/h4-8,10,12-13,16-18,20H,1,9,11,14-15H2,2-3H3/t16-,17+,18-,20-,24?/m0/s1
InChIKeyFWAORKURFOFBNJ-JJXHWAPYSA-N
MW348.51 g/mol
LogP4.13
Rot. Bonds9

About (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran

(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran (PubChem CID 11302507) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
PubChem CID11302507
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
SMILESC=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CS(=O)c2ccccc2)O1
InChIInChI=1S/C20H28O3S/c1-4-9-17-10-8-11-18(23-17)14-20(22-3)16(2)15-24(21)19-12-6-5-7-13-19/h4-8,10,12-13,16-18,20H,1,9,11,14-15H2,2-3H3/t16-,17+,18-,20-,24?/m0/s1
InChIKeyFWAORKURFOFBNJ-JJXHWAPYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran (CID 11302507) is (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran is C=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)CS(=O)c2ccccc2)O1.
What is the InChIKey of (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran?
The InChIKey is FWAORKURFOFBNJ-JJXHWAPYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-4-9-17-10-8-11-18(23-17)14-20(22-3)16(2)15-24(21)19-12-6-5-7-13-19/h4-8,10,12-13,16-18,20H,1,9,11,14-15H2,2-3H3/t16-,17+,18-,20-,24?/m0/s1.
What are the key properties of (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran?
(2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran has a molecular weight of 348.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[(2S,3R)-4-(benzenesulfinyl)-2-methoxy-3-methylbutyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 11302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).