(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C33H42N2O8 — CID 143634570

IUPAC(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H](C2C)C3(C)C)cccc1-c1cc(C=O)c2c(c1)OCO2
InChIInChI=1S/C33H42N2O8/c1-17-24-11-22(33(24,3)4)12-25(17)34-32(39)29-28(18(2)38)27(15-37)43-35(29)13-19-7-6-8-23(30(19)40-5)20-9-21(14-36)31-26(10-20)41-16-42-31/h6-10,14,17-18,22,24-25,27-29,37-38H,11-13,15-16H2,1-5H3,(H,34,39)/t17?,18-,22+,24-,25-,27-,28+,29-/m0/s1
InChIKeyNPHQORBZGHPHOV-CCPRLFAHSA-N
MW594.71 g/mol
LogP3.56
Rot. Bonds9

About (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143634570) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID143634570
Molecular FormulaC33H42N2O8
Molecular Weight594.71 g/mol
Exact Mass594.29
IUPAC Name(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H](C2C)C3(C)C)cccc1-c1cc(C=O)c2c(c1)OCO2
InChIInChI=1S/C33H42N2O8/c1-17-24-11-22(33(24,3)4)12-25(17)34-32(39)29-28(18(2)38)27(15-37)43-35(29)13-19-7-6-8-23(30(19)40-5)20-9-21(14-36)31-26(10-20)41-16-42-31/h6-10,14,17-18,22,24-25,27-29,37-38H,11-13,15-16H2,1-5H3,(H,34,39)/t17?,18-,22+,24-,25-,27-,28+,29-/m0/s1
InChIKeyNPHQORBZGHPHOV-CCPRLFAHSA-N
XLogP3.56
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 143634570) is (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide 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](C2C)C3(C)C)cccc1-c1cc(C=O)c2c(c1)OCO2.
What is the InChIKey of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is NPHQORBZGHPHOV-CCPRLFAHSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-17-24-11-22(33(24,3)4)12-25(17)34-32(39)29-28(18(2)38)27(15-37)43-35(29)13-19-7-6-8-23(30(19)40-5)20-9-21(14-36)31-26(10-20)41-16-42-31/h6-10,14,17-18,22,24-25,27-29,37-38H,11-13,15-16H2,1-5H3,(H,34,39)/t17?,18-,22+,24-,25-,27-,28+,29-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 594.71 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 143634570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).