[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate

C22H32O7 — CID 173345519

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate
SMILESCOC1C(OC(=O)C=CCOC(C)=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C22H32O7/c1-14(2)8-9-17-21(4,29-17)20-19(25-5)16(10-11-22(20)13-27-22)28-18(24)7-6-12-26-15(3)23/h6-8,16-17,19-20H,9-13H2,1-5H3
InChIKeyCIDAHARHEIMYOI-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.73
Rot. Bonds8

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate (PubChem CID 173345519) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate
PubChem CID173345519
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate
SMILESCOC1C(OC(=O)C=CCOC(C)=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C22H32O7/c1-14(2)8-9-17-21(4,29-17)20-19(25-5)16(10-11-22(20)13-27-22)28-18(24)7-6-12-26-15(3)23/h6-8,16-17,19-20H,9-13H2,1-5H3
InChIKeyCIDAHARHEIMYOI-UHFFFAOYSA-N
XLogP2.73
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.73
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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Launch Full Analysis

Related Compounds

10-O-[(3S,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] 1-O-methyl (2E,4E,6E,8Z)-deca-2,4,6,8-tetraenedioate
CID 101079115
[(3S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2E,4E,6E,8E)-10-oxoundeca-2,4,6,8-tetraenoate
CID 157271319
(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate
CID 162815984
[(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] 2,2-dimethylpropanoate
CID 58630479
acetyl chloride;(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-ol;[(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] acetate
CID 158266454
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
10-O-[(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] 1-O-methyl decanedioate
CID 88931311
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730
methyl (2S)-2-[[(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]oxycarbonylamino]-3-methylbutanoate
CID 10138104
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate (CID 173345519) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate is COC1C(OC(=O)C=CCOC(C)=O)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate?
The InChIKey is CIDAHARHEIMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-14(2)8-9-17-21(4,29-17)20-19(25-5)16(10-11-22(20)13-27-22)28-18(24)7-6-12-26-15(3)23/h6-8,16-17,19-20H,9-13H2,1-5H3.
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate has a molecular weight of 408.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate is sourced from PubChem (CID 173345519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).