[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate

C29H34N2O7 — CID 11214591

IUPAC[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C29H34N2O7/c1-19(32)37-27-25-23(17-35-30(25)14-21-9-5-3-6-10-21)13-29(27)28(38-20(2)33)26-24(16-34-29)18-36-31(26)15-22-11-7-4-8-12-22/h3-12,23-28H,13-18H2,1-2H3/t23-,24-,25+,26+,27-,28+,29-/m1/s1
InChIKeyFEANQAJUQOXRCO-ZYIBNNOESA-N
MW522.60 g/mol
LogP2.89
Rot. Bonds6

About [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate

[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate (PubChem CID 11214591) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate
PubChem CID11214591
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]1[C@@H]2OC(C)=O
InChIInChI=1S/C29H34N2O7/c1-19(32)37-27-25-23(17-35-30(25)14-21-9-5-3-6-10-21)13-29(27)28(38-20(2)33)26-24(16-34-29)18-36-31(26)15-22-11-7-4-8-12-22/h3-12,23-28H,13-18H2,1-2H3/t23-,24-,25+,26+,27-,28+,29-/m1/s1
InChIKeyFEANQAJUQOXRCO-ZYIBNNOESA-N
XLogP2.89
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate with MolForge

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Related Compounds

[(2R,3R)-3-[(3aS,6S,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
CID 11092401
(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
CID 11212792
(3aS,3'aS,6S,6'R,6aR,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol
CID 11246815
[(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate
CID 11306969
(3aR,3'aS,6S,6'R,6aS,6'aS)-1,1'-dibenzylspiro[3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazole-6,5'-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole]-6'-ol
CID 11338780
(3aS,3'aS,5R,6R,6aS,7'S,7'aR)-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6,7'-diol
CID 11430560
[(2R,3S)-3-[(3aS,6R,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
CID 101251020
[(2R,3S)-3-[(3aR,6R,7S,7aR)-7-acetyloxy-1-benzyl-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]-2,3-diacetyloxypropyl] acetate
CID 101251021

Frequently Asked Questions

What is the IUPAC name of [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate?
The IUPAC name of [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate (CID 11214591) is [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate.
What is the SMILES notation for [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate?
The canonical SMILES for [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](CON2Cc2ccccc2)C[C@@]12OC[C@@H]1CON(Cc3ccccc3)[C@@H]1[C@@H]2OC(C)=O.
What is the InChIKey of [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate?
The InChIKey is FEANQAJUQOXRCO-ZYIBNNOESA-N. The full InChI is InChI=1S/C29H34N2O7/c1-19(32)37-27-25-23(17-35-30(25)14-21-9-5-3-6-10-21)13-29(27)28(38-20(2)33)26-24(16-34-29)18-36-31(26)15-22-11-7-4-8-12-22/h3-12,23-28H,13-18H2,1-2H3/t23-,24-,25+,26+,27-,28+,29-/m1/s1.
What are the key properties of [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate?
[(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate has a molecular weight of 522.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3'aR,5R,6R,6aS,7'S,7'aS)-7'-acetyloxy-1,1'-dibenzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,6'-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole]-6-yl] acetate is sourced from PubChem (CID 11214591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).