(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one

C27H39NO7 — CID 25208331

IUPAC(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCOCO[C@@H](C[C@H]1C[C@@H]([C@@H]2C[C@H]2C)OC(C)(C)O1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H39NO7/c1-17-11-22(17)24-14-21(34-27(3,4)35-24)13-23(33-16-31-5)18(2)25(29)28-20(15-32-26(28)30)12-19-9-7-6-8-10-19/h6-10,17-18,20-24H,11-16H2,1-5H3/t17-,18-,20-,21+,22-,23+,24+/m1/s1
InChIKeyPGGCRHAXFDAOHX-UZOKTTEXSA-N
MW489.61 g/mol
LogP4.16
Rot. Bonds10

About (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 25208331) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID25208331
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCOCO[C@@H](C[C@H]1C[C@@H]([C@@H]2C[C@H]2C)OC(C)(C)O1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H39NO7/c1-17-11-22(17)24-14-21(34-27(3,4)35-24)13-23(33-16-31-5)18(2)25(29)28-20(15-32-26(28)30)12-19-9-7-6-8-10-19/h6-10,17-18,20-24H,11-16H2,1-5H3/t17-,18-,20-,21+,22-,23+,24+/m1/s1
InChIKeyPGGCRHAXFDAOHX-UZOKTTEXSA-N
XLogP4.16
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[2-[(2S,3S,4R,6S)-3,4-dimethyl-6-prop-2-enyloxan-2-yl]acetyl]-1,3-oxazolidin-2-one
CID 10523269
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
(4S)-4-benzyl-3-[(2R)-2-[(4S,5E)-5-benzylidene-2,2-dimethyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 17756136
(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
CID 25053808
(4R)-4-benzyl-3-[(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoyl]-1,3-oxazolidin-2-one
CID 54577487
[(3R,4R,5S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-methylpropanoate
CID 134836752
(4S)-4-benzyl-3-[(2S,3R,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6,8-trimethyl-7-(oxan-2-yloxy)nonanoyl]-1,3-oxazolidin-2-one
CID 134863669
(4R)-4-benzyl-3-[(2R)-2-[(2S,5R)-5-methyl-2-phenyl-6-[(2S)-4-trimethylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 134870824
(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanoyl]-1,3-oxazolidin-2-one
CID 135012010
(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one
CID 135028321
(4R)-4-benzyl-3-[(2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2-methyloct-7-enoyl]-1,3-oxazolidin-2-one
CID 139191189
(4R)-4-benzyl-3-[4-[(4S,6R)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-hydroxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 145945174

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one (CID 25208331) is (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one is COCO[C@@H](C[C@H]1C[C@@H]([C@@H]2C[C@H]2C)OC(C)(C)O1)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PGGCRHAXFDAOHX-UZOKTTEXSA-N. The full InChI is InChI=1S/C27H39NO7/c1-17-11-22(17)24-14-21(34-27(3,4)35-24)13-23(33-16-31-5)18(2)25(29)28-20(15-32-26(28)30)12-19-9-7-6-8-10-19/h6-10,17-18,20-24H,11-16H2,1-5H3/t17-,18-,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 489.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25208331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).