[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate

C17H21NO7 — CID 10904264

IUPAC[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate
SMILESCOCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@H]2CON=C2[C@@H]1OCOC
InChIInChI=1S/C17H21NO7/c1-20-9-22-15-13-12(8-24-18-13)14(16(15)23-10-21-2)25-17(19)11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-,14+,15-,16-/m0/s1
InChIKeyAQBFAZROVCPHEC-UKMLZYKCSA-N
MW351.36 g/mol
LogP1.21
Rot. Bonds8

About [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate

[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate (PubChem CID 10904264) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate
PubChem CID10904264
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate
SMILESCOCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@H]2CON=C2[C@@H]1OCOC
InChIInChI=1S/C17H21NO7/c1-20-9-22-15-13-12(8-24-18-13)14(16(15)23-10-21-2)25-17(19)11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-,14+,15-,16-/m0/s1
InChIKeyAQBFAZROVCPHEC-UKMLZYKCSA-N
XLogP1.21
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate with MolForge

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Related Compounds

[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
CID 22319894
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate?
The IUPAC name of [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate (CID 10904264) is [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate?
The canonical SMILES for [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate is COCO[C@H]1[C@H](OC(=O)c2ccccc2)[C@H]2CON=C2[C@@H]1OCOC.
What is the InChIKey of [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate?
The InChIKey is AQBFAZROVCPHEC-UKMLZYKCSA-N. The full InChI is InChI=1S/C17H21NO7/c1-20-9-22-15-13-12(8-24-18-13)14(16(15)23-10-21-2)25-17(19)11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-,14+,15-,16-/m0/s1.
What are the key properties of [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate?
[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate has a molecular weight of 351.36 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate is sourced from PubChem (CID 10904264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).