3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid

C33H42N2O8 — CID 58419777

IUPAC3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C=O)cc(C(=O)O)c1
InChIInChI=1S/C33H42N2O8/c1-17-25-12-23(33(25,3)4)13-26(17)34-31(39)29-28(18(2)38)27(16-37)43-35(29)14-20-7-6-8-24(30(20)42-5)21-9-19(15-36)10-22(11-21)32(40)41/h6-11,15,17-18,23,25-29,37-38H,12-14,16H2,1-5H3,(H,34,39)(H,40,41)/t17-,18-,23-,25+,26-,27-,28+,29-/m0/s1
InChIKeyMWALYIPAQQNVNJ-GOHFGQLXSA-N
MW594.71 g/mol
LogP3.53
Rot. Bonds10

About 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid

3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid (PubChem CID 58419777) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
PubChem CID58419777
Molecular FormulaC33H42N2O8
Molecular Weight594.71 g/mol
Exact Mass594.29
IUPAC Name3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C=O)cc(C(=O)O)c1
InChIInChI=1S/C33H42N2O8/c1-17-25-12-23(33(25,3)4)13-26(17)34-31(39)29-28(18(2)38)27(16-37)43-35(29)14-20-7-6-8-24(30(20)42-5)21-9-19(15-36)10-22(11-21)32(40)41/h6-11,15,17-18,23,25-29,37-38H,12-14,16H2,1-5H3,(H,34,39)(H,40,41)/t17-,18-,23-,25+,26-,27-,28+,29-/m0/s1
InChIKeyMWALYIPAQQNVNJ-GOHFGQLXSA-N
XLogP3.53
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid (CID 58419777) is 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C=O)cc(C(=O)O)c1.
What is the InChIKey of 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The InChIKey is MWALYIPAQQNVNJ-GOHFGQLXSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-17-25-12-23(33(25,3)4)13-26(17)34-31(39)29-28(18(2)38)27(16-37)43-35(29)14-20-7-6-8-24(30(20)42-5)21-9-19(15-36)10-22(11-21)32(40)41/h6-11,15,17-18,23,25-29,37-38H,12-14,16H2,1-5H3,(H,34,39)(H,40,41)/t17-,18-,23-,25+,26-,27-,28+,29-/m0/s1.
What are the key properties of 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid has a molecular weight of 594.71 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 58419777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).