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

C20H30O5 — CID 159872697

IUPACethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
SMILESCCOC(=O)C=C1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C20H30O5/c1-6-23-16(21)11-14-9-10-20(12-24-20)18(17(14)22-5)19(4)15(25-19)8-7-13(2)3/h7,11,15,17-18H,6,8-10,12H2,1-5H3/t15-,17-,18?,19?,20+/m1/s1
InChIKeyMSCPRPGCNYYAJK-UCSKNUCCSA-N
MW350.46 g/mol
LogP3.18
Rot. Bonds6

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

ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate (PubChem CID 159872697) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
PubChem CID159872697
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate
SMILESCCOC(=O)C=C1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C20H30O5/c1-6-23-16(21)11-14-9-10-20(12-24-20)18(17(14)22-5)19(4)15(25-19)8-7-13(2)3/h7,11,15,17-18H,6,8-10,12H2,1-5H3/t15-,17-,18?,19?,20+/m1/s1
InChIKeyMSCPRPGCNYYAJK-UCSKNUCCSA-N
XLogP3.18
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate with MolForge

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Related Compounds

(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947
(3R)-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 54272200
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 11652055
(3R,4S,5S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;bis(2-[(2R,3R)-3-[(3R,4S,5S)-5-methoxy-6-oxo-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetic acid)
CID 160814629
(3R,4S,5S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 158517116
(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591465
(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 134270849
(3S,7S,8S)-7-methoxy-4-methyl-8-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-4-en-6-one
CID 158429534
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
2-chloro-N-[(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]acetamide
CID 159132695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate (CID 159872697) is ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate is CCOC(=O)C=C1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC.
What is the InChIKey of ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
The InChIKey is MSCPRPGCNYYAJK-UCSKNUCCSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-23-16(21)11-14-9-10-20(12-24-20)18(17(14)22-5)19(4)15(25-19)8-7-13(2)3/h7,11,15,17-18H,6,8-10,12H2,1-5H3/t15-,17-,18?,19?,20+/m1/s1.
What are the key properties of ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate?
ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate has a molecular weight of 350.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetate is sourced from PubChem (CID 159872697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).