(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate

C31H38I2N2O12S — CID 159375223

IUPAC(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate
SMILESCOc1c(I)cccc1CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21.COc1c(I)cccc1CN1O[C@@H](COS(C)(=O)=O)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C16H20INO7S.C15H18INO5/c1-9-13-12(8-23-26(3,20)21)25-18(14(13)16(19)24-9)7-10-5-4-6-11(17)15(10)22-2;1-8-12-11(7-18)22-17(13(12)15(19)21-8)6-9-4-3-5-10(16)14(9)20-2/h4-6,9,12-14H,7-8H2,1-3H3;3-5,8,11-13,18H,6-7H2,1-2H3/t9-,12-,13+,14-;8-,11-,12+,13-/m00/s1
InChIKeyLKFOTQXHUORTTI-YINFGUDBSA-N
MW916.52 g/mol
LogP2.66
Rot. Bonds10

About (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate

(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate (PubChem CID 159375223) has the molecular formula C31H38I2N2O12S and a molecular weight of 916.52 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate
PubChem CID159375223
Molecular FormulaC31H38I2N2O12S
Molecular Weight916.52 g/mol
Exact Mass916.02
IUPAC Name(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate
SMILESCOc1c(I)cccc1CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21.COc1c(I)cccc1CN1O[C@@H](COS(C)(=O)=O)[C@H]2[C@H](C)OC(=O)[C@H]21
InChIInChI=1S/C16H20INO7S.C15H18INO5/c1-9-13-12(8-23-26(3,20)21)25-18(14(13)16(19)24-9)7-10-5-4-6-11(17)15(10)22-2;1-8-12-11(7-18)22-17(13(12)15(19)21-8)6-9-4-3-5-10(16)14(9)20-2/h4-6,9,12-14H,7-8H2,1-3H3;3-5,8,11-13,18H,6-7H2,1-2H3/t9-,12-,13+,14-;8-,11-,12+,13-/m00/s1
InChIKeyLKFOTQXHUORTTI-YINFGUDBSA-N
XLogP2.66
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate?
The IUPAC name of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate (CID 159375223) is (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate?
The canonical SMILES for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate is COc1c(I)cccc1CN1O[C@@H](CO)[C@H]2[C@H](C)OC(=O)[C@H]21.COc1c(I)cccc1CN1O[C@@H](COS(C)(=O)=O)[C@H]2[C@H](C)OC(=O)[C@H]21.
What is the InChIKey of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate?
The InChIKey is LKFOTQXHUORTTI-YINFGUDBSA-N. The full InChI is InChI=1S/C16H20INO7S.C15H18INO5/c1-9-13-12(8-23-26(3,20)21)25-18(14(13)16(19)24-9)7-10-5-4-6-11(17)15(10)22-2;1-8-12-11(7-18)22-17(13(12)15(19)21-8)6-9-4-3-5-10(16)14(9)20-2/h4-6,9,12-14H,7-8H2,1-3H3;3-5,8,11-13,18H,6-7H2,1-2H3/t9-,12-,13+,14-;8-,11-,12+,13-/m00/s1.
What are the key properties of (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate?
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate has a molecular weight of 916.52 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;[(3R,3aR,4S,6aS)-1-[(3-iodo-2-methoxyphenyl)methyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 159375223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).