5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde

C25H29NO6S — CID 131739209

IUPAC5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)cc1C=O
InChIInChI=1S/C25H29NO6S/c1-16(2)19-6-4-5-18(11-19)12-26-22-15-33(29,30)14-21(24(22)32-25(26)28)10-17-7-8-23(31-3)20(9-17)13-27/h4-9,11,13,16,21-22,24H,10,12,14-15H2,1-3H3/t21-,22+,24+/m1/s1
InChIKeyGKRNEEZRQGDMNW-GPXNEJASSA-N
MW471.58 g/mol
LogP3.61
Rot. Bonds7

About 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde

5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde (PubChem CID 131739209) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde
PubChem CID131739209
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde
SMILESCOc1ccc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)cc1C=O
InChIInChI=1S/C25H29NO6S/c1-16(2)19-6-4-5-18(11-19)12-26-22-15-33(29,30)14-21(24(22)32-25(26)28)10-17-7-8-23(31-3)20(9-17)13-27/h4-9,11,13,16,21-22,24H,10,12,14-15H2,1-3H3/t21-,22+,24+/m1/s1
InChIKeyGKRNEEZRQGDMNW-GPXNEJASSA-N
XLogP3.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde with MolForge

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Related Compounds

methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
CID 131739220
(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one
CID 68556707
5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde
CID 153327457
(5R)-2-oxo-3-[(3-propan-2-ylphenyl)methyl]-1,3-oxazolidine-5-carbaldehyde
CID 86620493
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpropylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 41091111
2-methoxy-5-[tri(propan-2-yl)silyloxymethyl]benzaldehyde
CID 12024000
(3aS,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 98446778
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140
5-[1-(1,3-dioxolan-2-yl)ethyl]-2-methoxybenzaldehyde
CID 10466628
(3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 92655021
(3R,4S,5S)-1,1-dioxo-3-[(3-propan-2-ylphenyl)methylamino]-5-[(3-propoxyphenyl)methyl]thian-4-ol
CID 24877750

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde?
The IUPAC name of 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde (CID 131739209) is 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde?
The canonical SMILES for 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde is COc1ccc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)cc1C=O.
What is the InChIKey of 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde?
The InChIKey is GKRNEEZRQGDMNW-GPXNEJASSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-16(2)19-6-4-5-18(11-19)12-26-22-15-33(29,30)14-21(24(22)32-25(26)28)10-17-7-8-23(31-3)20(9-17)13-27/h4-9,11,13,16,21-22,24H,10,12,14-15H2,1-3H3/t21-,22+,24+/m1/s1.
What are the key properties of 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde?
5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde has a molecular weight of 471.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 131739209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).