butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate

C26H31NO7 — CID 101194330

IUPACbutyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C26H31NO7/c1-2-3-14-31-26(29)25-27-21(15-23(28)34-27)24(32-17-20-12-8-5-9-13-20)22(33-25)18-30-16-19-10-6-4-7-11-19/h4-13,21-22,24-25H,2-3,14-18H2,1H3/t21-,22+,24-,25-/m0/s1
InChIKeyARVUUJXJPLQGJV-VRUIKYSZSA-N
MW469.53 g/mol
LogP3.39
Rot. Bonds11

About butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate

butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate (PubChem CID 101194330) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate.

Molecular Properties

Compound Namebutyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
PubChem CID101194330
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Namebutyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C26H31NO7/c1-2-3-14-31-26(29)25-27-21(15-23(28)34-27)24(32-17-20-12-8-5-9-13-20)22(33-25)18-30-16-19-10-6-4-7-11-19/h4-13,21-22,24-25H,2-3,14-18H2,1H3/t21-,22+,24-,25-/m0/s1
InChIKeyARVUUJXJPLQGJV-VRUIKYSZSA-N
XLogP3.39
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
methyl (2R,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134924650
methyl (2S,3aS,4R,6R)-6-butoxy-4-phenylmethoxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
CID 134925195
methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 134925398
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
[(6R,7R,8R,8aR)-3-oxo-6,8-bis(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
CID 10787766
butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 11113636
methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
CID 11121806
methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 11441211

Frequently Asked Questions

What is the IUPAC name of butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The IUPAC name of butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate (CID 101194330) is butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate.
What is the SMILES notation for butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The canonical SMILES for butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate is CCCCOC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12.
What is the InChIKey of butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The InChIKey is ARVUUJXJPLQGJV-VRUIKYSZSA-N. The full InChI is InChI=1S/C26H31NO7/c1-2-3-14-31-26(29)25-27-21(15-23(28)34-27)24(32-17-20-12-8-5-9-13-20)22(33-25)18-30-16-19-10-6-4-7-11-19/h4-13,21-22,24-25H,2-3,14-18H2,1H3/t21-,22+,24-,25-/m0/s1.
What are the key properties of butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate is sourced from PubChem (CID 101194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).