tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate

C17H22O4S — CID 70679492

IUPACtert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@H](O)C=CC[C@H]1S(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-17(2,3)21-16(19)15-13(18)10-7-11-14(15)22(20)12-8-5-4-6-9-12/h4-10,13-15,18H,11H2,1-3H3/t13-,14-,15?,22?/m1/s1
InChIKeyYFMRZADBMFZXPC-MNJSFFNPSA-N
MW322.43 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate

tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 70679492) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID70679492
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Nametert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1[C@H](O)C=CC[C@H]1S(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-17(2,3)21-16(19)15-13(18)10-7-11-14(15)22(20)12-8-5-4-6-9-12/h4-10,13-15,18H,11H2,1-3H3/t13-,14-,15?,22?/m1/s1
InChIKeyYFMRZADBMFZXPC-MNJSFFNPSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate (CID 70679492) is tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1[C@H](O)C=CC[C@H]1S(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is YFMRZADBMFZXPC-MNJSFFNPSA-N. The full InChI is InChI=1S/C17H22O4S/c1-17(2,3)21-16(19)15-13(18)10-7-11-14(15)22(20)12-8-5-4-6-9-12/h4-10,13-15,18H,11H2,1-3H3/t13-,14-,15?,22?/m1/s1.
What are the key properties of tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate?
tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-6-(benzenesulfinyl)-2-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 70679492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).