(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane

C16H22O4S — CID 10662749

IUPAC(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane
SMILESCCOC1(OCC)C[C@H]([S@](=O)c2ccc(C)cc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C16H22O4S/c1-4-18-16(19-5-2)10-13(14-15(16)20-14)21(17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,21+/m0/s1
InChIKeyBYWZUEAHXWYOEY-BOLFOIPXSA-N
MW310.41 g/mol
LogP2.41
Rot. Bonds6

About (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane

(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane (PubChem CID 10662749) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane
PubChem CID10662749
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane
SMILESCCOC1(OCC)C[C@H]([S@](=O)c2ccc(C)cc2)[C@@H]2O[C@@H]21
InChIInChI=1S/C16H22O4S/c1-4-18-16(19-5-2)10-13(14-15(16)20-14)21(17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,21+/m0/s1
InChIKeyBYWZUEAHXWYOEY-BOLFOIPXSA-N
XLogP2.41
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane (CID 10662749) is (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane is CCOC1(OCC)C[C@H]([S@](=O)c2ccc(C)cc2)[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane?
The InChIKey is BYWZUEAHXWYOEY-BOLFOIPXSA-N. The full InChI is InChI=1S/C16H22O4S/c1-4-18-16(19-5-2)10-13(14-15(16)20-14)21(17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,15-,21+/m0/s1.
What are the key properties of (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane?
(1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane has a molecular weight of 310.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-2,2-diethoxy-4-[(S)-(4-methylphenyl)sulfinyl]-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 10662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).