[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate

C21H35NO5 — CID 58680456

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C21H35NO5/c1-13(2)7-8-16-20(5,27-16)19-18(24-6)15(9-10-21(19)12-25-21)26-17(23)11-22-14(3)4/h7,14-16,18-19,22H,8-12H2,1-6H3/t15-,16?,18-,19-,20+,21+/m1/s1
InChIKeyBRIQFBBSQGSDKR-GHDUNGJVSA-N
MW381.51 g/mol
LogP2.60
Rot. Bonds8

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate (PubChem CID 58680456) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
PubChem CID58680456
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C21H35NO5/c1-13(2)7-8-16-20(5,27-16)19-18(24-6)15(9-10-21(19)12-25-21)26-17(23)11-22-14(3)4/h7,14-16,18-19,22H,8-12H2,1-6H3/t15-,16?,18-,19-,20+,21+/m1/s1
InChIKeyBRIQFBBSQGSDKR-GHDUNGJVSA-N
XLogP2.60
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate (CID 58680456) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate is CO[C@@H]1[C@H](OC(=O)CNC(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate?
The InChIKey is BRIQFBBSQGSDKR-GHDUNGJVSA-N. The full InChI is InChI=1S/C21H35NO5/c1-13(2)7-8-16-20(5,27-16)19-18(24-6)15(9-10-21(19)12-25-21)26-17(23)11-22-14(3)4/h7,14-16,18-19,22H,8-12H2,1-6H3/t15-,16?,18-,19-,20+,21+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate has a molecular weight of 381.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate is sourced from PubChem (CID 58680456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).