(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C27H26N2O7S — CID 101452871

IUPAC(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccccc3)[C@@H]2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N2O7S/c30-24-22(17-34-16-18-9-3-1-4-10-18)35-26(37-20-12-5-2-6-13-20)23-25(24)36-27(31)28(23)15-19-11-7-8-14-21(19)29(32)33/h1-14,22-26,30H,15-17H2/t22-,23-,24-,25-,26+/m1/s1
InChIKeyKOLCXIFFXMCREX-SDVOOXDOSA-N
MW522.58 g/mol
LogP4.38
Rot. Bonds9

About (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 101452871) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID101452871
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Name(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccccc3)[C@@H]2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N2O7S/c30-24-22(17-34-16-18-9-3-1-4-10-18)35-26(37-20-12-5-2-6-13-20)23-25(24)36-27(31)28(23)15-19-11-7-8-14-21(19)29(32)33/h1-14,22-26,30H,15-17H2/t22-,23-,24-,25-,26+/m1/s1
InChIKeyKOLCXIFFXMCREX-SDVOOXDOSA-N
XLogP4.38
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452876
3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 72672453
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 170453429
[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 71725166
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 11364723
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 101452871) is (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is O=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@@H](Sc3ccccc3)[C@@H]2N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is KOLCXIFFXMCREX-SDVOOXDOSA-N. The full InChI is InChI=1S/C27H26N2O7S/c30-24-22(17-34-16-18-9-3-1-4-10-18)35-26(37-20-12-5-2-6-13-20)23-25(24)36-27(31)28(23)15-19-11-7-8-14-21(19)29(32)33/h1-14,22-26,30H,15-17H2/t22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 522.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 101452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).