(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid

C22H35NO7 — CID 58679754

IUPAC(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid
SMILESCOC1[C@H](OC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO7/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)23-16(13(3)4)19(24)25/h7,13-18H,8-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16-,17?,18-,21+,22+/m1/s1
InChIKeyWEHAUSIEGSDIIP-VCSGUFDPSA-N
MW425.52 g/mol
LogP2.90
Rot. Bonds8

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

(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid (PubChem CID 58679754) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid
PubChem CID58679754
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid
SMILESCOC1[C@H](OC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C22H35NO7/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)23-16(13(3)4)19(24)25/h7,13-18H,8-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16-,17?,18-,21+,22+/m1/s1
InChIKeyWEHAUSIEGSDIIP-VCSGUFDPSA-N
XLogP2.90
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid (CID 58679754) is (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid is COC1[C@H](OC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is WEHAUSIEGSDIIP-VCSGUFDPSA-N. The full InChI is InChI=1S/C22H35NO7/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)23-16(13(3)4)19(24)25/h7,13-18H,8-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16-,17?,18-,21+,22+/m1/s1.
What are the key properties of (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid?
(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 425.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 58679754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).