methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C41H67NO18 — CID 118546359

IUPACmethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOC1[C@H](OCCCC)OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N(C(C)=O)[C@H]3C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H67NO18/c1-10-14-18-50-33-31(58-38(53-21-17-13-4)37(52-20-16-12-3)36(33)51-19-15-11-2)24-55-41(39(47)49-9)22-29-32(42(25(5)43)40(48)59-29)35(60-41)34(57-28(8)46)30(56-27(7)45)23-54-26(6)44/h29-38H,10-24H2,1-9H3/t29-,30-,31?,32-,33-,34-,35?,36+,37?,38-,41-/m1/s1
InChIKeyMGXMLKBREMGSAJ-LXGCJTQGSA-N
MW861.98 g/mol
LogP3.92
Rot. Bonds26

About methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 118546359) has the molecular formula C41H67NO18 and a molecular weight of 861.98 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID118546359
Molecular FormulaC41H67NO18
Molecular Weight861.98 g/mol
Exact Mass861.44
IUPAC Namemethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOC1[C@H](OCCCC)OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N(C(C)=O)[C@H]3C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H67NO18/c1-10-14-18-50-33-31(58-38(53-21-17-13-4)37(52-20-16-12-3)36(33)51-19-15-11-2)24-55-41(39(47)49-9)22-29-32(42(25(5)43)40(48)59-29)35(60-41)34(57-28(8)46)30(56-27(7)45)23-54-26(6)44/h29-38H,10-24H2,1-9H3/t29-,30-,31?,32-,33-,34-,35?,36+,37?,38-,41-/m1/s1
InChIKeyMGXMLKBREMGSAJ-LXGCJTQGSA-N
XLogP3.92
TPSA216.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.98
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 118546359) is methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is CCCCOC1[C@H](OCCCC)OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N(C(C)=O)[C@H]3C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is MGXMLKBREMGSAJ-LXGCJTQGSA-N. The full InChI is InChI=1S/C41H67NO18/c1-10-14-18-50-33-31(58-38(53-21-17-13-4)37(52-20-16-12-3)36(33)51-19-15-11-2)24-55-41(39(47)49-9)22-29-32(42(25(5)43)40(48)59-29)35(60-41)34(57-28(8)46)30(56-27(7)45)23-54-26(6)44/h29-38H,10-24H2,1-9H3/t29-,30-,31?,32-,33-,34-,35?,36+,37?,38-,41-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 861.98 g/mol, XLogP of 3.92, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-[[(3R,4S,6R)-3,4,5,6-tetrabutoxyoxan-2-yl]methoxy]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118546359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).