methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

C18H23NO6 — CID 57158233

IUPACmethyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](N1C(=O)CC[C@H]1CO)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H23NO6/c1-18(2)16(22)15(19-11(9-20)5-7-14(19)21)12-8-10(17(23)24-3)4-6-13(12)25-18/h4,6,8,11,15-16,20,22H,5,7,9H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyVXZSTPKCKLPBFY-XZJROXQQSA-N
MW349.38 g/mol
LogP1.03
Rot. Bonds3

About methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (PubChem CID 57158233) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
PubChem CID57158233
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](N1C(=O)CC[C@H]1CO)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H23NO6/c1-18(2)16(22)15(19-11(9-20)5-7-14(19)21)12-8-10(17(23)24-3)4-6-13(12)25-18/h4,6,8,11,15-16,20,22H,5,7,9H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyVXZSTPKCKLPBFY-XZJROXQQSA-N
XLogP1.03
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18644423
methyl 4-(3-amino-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 14182559
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554
methyl (1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386353
methyl (1R,9R)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7246359
methyl (1S,10S,12R,17S)-9,9-dimethyl-8,14,18-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylate
CID 110160360
methyl 3-hydroxy-2-(methoxymethyl)-2-methyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carboxylate
CID 19888538
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168219
N-[[(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-6-yl]methyl]acetamide
CID 67876043
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386380

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (CID 57158233) is methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](N1C(=O)CC[C@H]1CO)[C@H](O)C(C)(C)O2.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The InChIKey is VXZSTPKCKLPBFY-XZJROXQQSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2)16(22)15(19-11(9-20)5-7-14(19)21)12-8-10(17(23)24-3)4-6-13(12)25-18/h4,6,8,11,15-16,20,22H,5,7,9H2,1-3H3/t11-,15+,16-/m0/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-4-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is sourced from PubChem (CID 57158233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).