[(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

C29H41NO6 — CID 138113737

IUPAC[(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
SMILESCOC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/t23?,24?,26?,27?,28?,29-/m0/s1
InChIKeyZEZFKUBILQRZCK-UMOZNMGJSA-N
MW499.65 g/mol
LogP4.26
Rot. Bonds11

About [(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

[(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 (PubChem CID 138113737) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138113737
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name[(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
SMILESCOC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/t23?,24?,26?,27?,28?,29-/m0/s1
InChIKeyZEZFKUBILQRZCK-UMOZNMGJSA-N
XLogP4.26
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [(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?
The InChIKey is ZEZFKUBILQRZCK-UMOZNMGJSA-N. The full InChI is InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/t23?,24?,26?,27?,28?,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 499.65 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).