[(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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate

C29H40O9 — CID 11584600

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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(OC)c1OCCO
InChIInChI=1S/C29H40O9/c1-18(2)7-9-23-28(3,38-23)27-26(34-6)20(11-12-29(27)17-36-29)37-24(31)10-8-19-15-21(32-4)25(35-14-13-30)22(16-19)33-5/h7-8,10,15-16,20,23,26-27,30H,9,11-14,17H2,1-6H3/b10-8+/t20-,23-,26-,27-,28-,29+/m1/s1
InChIKeyQEXNPLDHGBEMEI-CFXNQBFSSA-N
MW532.63 g/mol
LogP3.71
Rot. Bonds12

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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate

[(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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 11584600) has the molecular formula C29H40O9 and a molecular weight of 532.63 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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate.

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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
PubChem CID11584600
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(OC)c1OCCO
InChIInChI=1S/C29H40O9/c1-18(2)7-9-23-28(3,38-23)27-26(34-6)20(11-12-29(27)17-36-29)37-24(31)10-8-19-15-21(32-4)25(35-14-13-30)22(16-19)33-5/h7-8,10,15-16,20,23,26-27,30H,9,11-14,17H2,1-6H3/b10-8+/t20-,23-,26-,27-,28-,29+/m1/s1
InChIKeyQEXNPLDHGBEMEI-CFXNQBFSSA-N
XLogP3.71
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[(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] 3-[4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 91190230
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoate
CID 88871177
[(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-[3-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]prop-2-enoate
CID 59226892
[(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-[4-(hydroxymethyl)phenoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 59226888
2-[2-bromo-6-methoxy-4-[(E)-3-[[(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]oxy]-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 11650277
[(3R,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 88874464
[(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] 3-[4-[4-(hydroxymethyl)phenoxy]-3-methoxyphenyl]prop-2-enoate
CID 90746346
[(3R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 138113737
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 123794685
[(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
[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3,5-dimethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,4S,5S,6R)-5-methoxy-4-[(3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate
CID 162108653
[(3R,5S,6R)-5-methoxy-4-[(2S,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(methoxymethyl)phenoxy]phenyl]prop-2-enoate
CID 126539416

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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate?
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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate (CID 11584600) 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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate.
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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate?
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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc(OC)c1OCCO.
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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is QEXNPLDHGBEMEI-CFXNQBFSSA-N. The full InChI is InChI=1S/C29H40O9/c1-18(2)7-9-23-28(3,38-23)27-26(34-6)20(11-12-29(27)17-36-29)37-24(31)10-8-19-15-21(32-4)25(35-14-13-30)22(16-19)33-5/h7-8,10,15-16,20,23,26-27,30H,9,11-14,17H2,1-6H3/b10-8+/t20-,23-,26-,27-,28-,29+/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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate?
[(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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 532.63 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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] (E)-3-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 11584600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).