(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid

C18H26O6S — CID 142786793

IUPAC(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid
SMILESCC(C)C[C@@H]1C[C@@H](C[C@H](COCc2ccccc2)S(=O)(=O)O)OC1=O
InChIInChI=1S/C18H26O6S/c1-13(2)8-15-9-16(24-18(15)19)10-17(25(20,21)22)12-23-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21,22)/t15-,16+,17-/m1/s1
InChIKeyJYLCJZAVKZYXBA-IXDOHACOSA-N
MW370.47 g/mol
LogP2.83
Rot. Bonds9

About (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid

(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid (PubChem CID 142786793) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid
PubChem CID142786793
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid
SMILESCC(C)C[C@@H]1C[C@@H](C[C@H](COCc2ccccc2)S(=O)(=O)O)OC1=O
InChIInChI=1S/C18H26O6S/c1-13(2)8-15-9-16(24-18(15)19)10-17(25(20,21)22)12-23-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21,22)/t15-,16+,17-/m1/s1
InChIKeyJYLCJZAVKZYXBA-IXDOHACOSA-N
XLogP2.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid?
The IUPAC name of (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid (CID 142786793) is (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid?
The canonical SMILES for (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid is CC(C)C[C@@H]1C[C@@H](C[C@H](COCc2ccccc2)S(=O)(=O)O)OC1=O.
What is the InChIKey of (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid?
The InChIKey is JYLCJZAVKZYXBA-IXDOHACOSA-N. The full InChI is InChI=1S/C18H26O6S/c1-13(2)8-15-9-16(24-18(15)19)10-17(25(20,21)22)12-23-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21,22)/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid?
(2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid has a molecular weight of 370.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]-3-phenylmethoxypropane-2-sulfonic acid is sourced from PubChem (CID 142786793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).