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

C31H47NO6 — CID 10208670

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate
SMILESCOc1c(C(C)C)cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1C(C)C
InChIInChI=1S/C31H47NO6/c1-18(2)10-11-25-30(7,38-25)29-28(35-9)24(12-13-31(29)17-36-31)37-26(33)16-32-21-14-22(19(3)4)27(34-8)23(15-21)20(5)6/h10,14-15,19-20,24-25,28-29,32H,11-13,16-17H2,1-9H3/t24-,25-,28-,29-,30-,31+/m1/s1
InChIKeyDTFXFGHRLLCBGV-IJNOHRERSA-N
MW529.72 g/mol
LogP5.97
Rot. Bonds11

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

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate (PubChem CID 10208670) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate
PubChem CID10208670
Molecular FormulaC31H47NO6
Molecular Weight529.72 g/mol
Exact Mass529.34
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate
SMILESCOc1c(C(C)C)cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1C(C)C
InChIInChI=1S/C31H47NO6/c1-18(2)10-11-25-30(7,38-25)29-28(35-9)24(12-13-31(29)17-36-31)37-26(33)16-32-21-14-22(19(3)4)27(34-8)23(15-21)20(5)6/h10,14-15,19-20,24-25,28-29,32H,11-13,16-17H2,1-9H3/t24-,25-,28-,29-,30-,31+/m1/s1
InChIKeyDTFXFGHRLLCBGV-IJNOHRERSA-N
XLogP5.97
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate (CID 10208670) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate is COc1c(C(C)C)cc(NCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate?
The InChIKey is DTFXFGHRLLCBGV-IJNOHRERSA-N. The full InChI is InChI=1S/C31H47NO6/c1-18(2)10-11-25-30(7,38-25)29-28(35-9)24(12-13-31(29)17-36-31)37-26(33)16-32-21-14-22(19(3)4)27(34-8)23(15-21)20(5)6/h10,14-15,19-20,24-25,28-29,32H,11-13,16-17H2,1-9H3/t24-,25-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate has a molecular weight of 529.72 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[4-methoxy-3,5-di(propan-2-yl)anilino]acetate is sourced from PubChem (CID 10208670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).