(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C40H51NO12 — CID 6709105

IUPAC(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC=C1C=CC(=O)[C@H]([C@H](OC)C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)O1
InChIInChI=1S/C40H51NO12/c1-25(2)36-40(3,4)53-39(45)41(36)37(44)34(46-5)31-29(43)20-19-28(51-31)18-13-21-48-35-33(50-24-27-16-11-8-12-17-27)32(30(22-42)52-38(35)47-6)49-23-26-14-9-7-10-15-26/h7-12,14-20,25,30-36,38,42H,13,21-24H2,1-6H3/t30-,31-,32-,33+,34+,35+,36+,38+/m1/s1
InChIKeyRFTFKFHMKMVCCB-XCDVPVPESA-N
MW737.84 g/mol
LogP4.50
Rot. Bonds16

About (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 6709105) has the molecular formula C40H51NO12 and a molecular weight of 737.84 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID6709105
Molecular FormulaC40H51NO12
Molecular Weight737.84 g/mol
Exact Mass737.34
IUPAC Name(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC=C1C=CC(=O)[C@H]([C@H](OC)C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)O1
InChIInChI=1S/C40H51NO12/c1-25(2)36-40(3,4)53-39(45)41(36)37(44)34(46-5)31-29(43)20-19-28(51-31)18-13-21-48-35-33(50-24-27-16-11-8-12-17-27)32(30(22-42)52-38(35)47-6)49-23-26-14-9-7-10-15-26/h7-12,14-20,25,30-36,38,42H,13,21-24H2,1-6H3/t30-,31-,32-,33+,34+,35+,36+,38+/m1/s1
InChIKeyRFTFKFHMKMVCCB-XCDVPVPESA-N
XLogP4.50
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 3529857
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6667798
[1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
CID 4158233
(2S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
CID 6667910
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
CID 6709540
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 6667853
(4S)-3-[(2S)-2-[(2R)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307555
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 23307715
(4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 23307602
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 6709105) is (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC=C1C=CC(=O)[C@H]([C@H](OC)C(=O)N2C(=O)OC(C)(C)[C@@H]2C(C)C)O1.
What is the InChIKey of (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RFTFKFHMKMVCCB-XCDVPVPESA-N. The full InChI is InChI=1S/C40H51NO12/c1-25(2)36-40(3,4)53-39(45)41(36)37(44)34(46-5)31-29(43)20-19-28(51-31)18-13-21-48-35-33(50-24-27-16-11-8-12-17-27)32(30(22-42)52-38(35)47-6)49-23-26-14-9-7-10-15-26/h7-12,14-20,25,30-36,38,42H,13,21-24H2,1-6H3/t30-,31-,32-,33+,34+,35+,36+,38+/m1/s1.
What are the key properties of (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 737.84 g/mol, XLogP of 4.50, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(2S)-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).