[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate

C29H41NO7 — CID 59226868

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate
SMILESCO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(NCCOCCO)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H41NO7/c1-20(2)5-11-24-28(3,37-24)27-26(33-4)23(13-14-29(27)19-35-29)36-25(32)12-8-21-6-9-22(10-7-21)30-15-17-34-18-16-31/h5-10,12,23-24,26-27,30-31H,11,13-19H2,1-4H3/b12-8+/t23-,24-,26-,27-,28+,29+/m1/s1
InChIKeyRVHLGUMBOKPXFY-NJBODVCTSA-N
MW515.65 g/mol
LogP3.74
Rot. Bonds13

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate (PubChem CID 59226868) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate
PubChem CID59226868
Molecular FormulaC29H41NO7
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate
SMILESCO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(NCCOCCO)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H41NO7/c1-20(2)5-11-24-28(3,37-24)27-26(33-4)23(13-14-29(27)19-35-29)36-25(32)12-8-21-6-9-22(10-7-21)30-15-17-34-18-16-31/h5-10,12,23-24,26-27,30-31H,11,13-19H2,1-4H3/b12-8+/t23-,24-,26-,27-,28+,29+/m1/s1
InChIKeyRVHLGUMBOKPXFY-NJBODVCTSA-N
XLogP3.74
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate (CID 59226868) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate is CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(NCCOCCO)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate?
The InChIKey is RVHLGUMBOKPXFY-NJBODVCTSA-N. The full InChI is InChI=1S/C29H41NO7/c1-20(2)5-11-24-28(3,37-24)27-26(33-4)23(13-14-29(27)19-35-29)36-25(32)12-8-21-6-9-22(10-7-21)30-15-17-34-18-16-31/h5-10,12,23-24,26-27,30-31H,11,13-19H2,1-4H3/b12-8+/t23-,24-,26-,27-,28+,29+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate has a molecular weight of 515.65 g/mol, XLogP of 3.74, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 59226868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).