[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

C15H18O4S — CID 10589896

IUPAC[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESC/C=C/[C@@H]1O[C@H](CO)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4S/c1-3-4-13-15(14(19-15)12(9-16)18-13)20(17)11-7-5-10(2)6-8-11/h3-8,12-14,16H,9H2,1-2H3/b4-3+/t12-,13+,14-,15-,20+/m1/s1
InChIKeyCRFXLUOLRYXSQM-NXAZNJMXSA-N
MW294.37 g/mol
LogP1.53
Rot. Bonds4

About [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 10589896) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID10589896
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESC/C=C/[C@@H]1O[C@H](CO)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4S/c1-3-4-13-15(14(19-15)12(9-16)18-13)20(17)11-7-5-10(2)6-8-11/h3-8,12-14,16H,9H2,1-2H3/b4-3+/t12-,13+,14-,15-,20+/m1/s1
InChIKeyCRFXLUOLRYXSQM-NXAZNJMXSA-N
XLogP1.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (CID 10589896) is [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is C/C=C/[C@@H]1O[C@H](CO)[C@H]2O[C@@]12[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is CRFXLUOLRYXSQM-NXAZNJMXSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-4-13-15(14(19-15)12(9-16)18-13)20(17)11-7-5-10(2)6-8-11/h3-8,12-14,16H,9H2,1-2H3/b4-3+/t12-,13+,14-,15-,20+/m1/s1.
What are the key properties of [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
[(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 294.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R)-5-[(S)-(4-methylphenyl)sulfinyl]-4-[(E)-prop-1-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 10589896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).