methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate

C13H20O5 — CID 71732531

IUPACmethyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
SMILESCOC(=O)/C=C/C(O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O5/c1-16-12(15)6-5-10(14)11-9-17-13(18-11)7-3-2-4-8-13/h5-6,10-11,14H,2-4,7-9H2,1H3/b6-5+/t10?,11-/m1/s1
InChIKeyYRYOOAGHBMLDDB-FKIOHPNOSA-N
MW256.30 g/mol
LogP1.15
Rot. Bonds3

About methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate

methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate (PubChem CID 71732531) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
PubChem CID71732531
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
SMILESCOC(=O)/C=C/C(O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O5/c1-16-12(15)6-5-10(14)11-9-17-13(18-11)7-3-2-4-8-13/h5-6,10-11,14H,2-4,7-9H2,1H3/b6-5+/t10?,11-/m1/s1
InChIKeyYRYOOAGHBMLDDB-FKIOHPNOSA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
1,4-dioxaspiro[4.5]decan-3-yl-[2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 71003153
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
methyl (Z)-3-[(7S,8R,9R)-8-hydroxy-9-[(1R)-1-hydroxyethyl]-6,10-dioxaspiro[4.5]decan-7-yl]prop-2-enoate
CID 10755623
(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
CID 101092825
(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
CID 15758947
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 24773654
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-iodoprop-2-en-1-ol
CID 23656042
methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
CID 139210733

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate (CID 71732531) is methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate is COC(=O)/C=C/C(O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate?
The InChIKey is YRYOOAGHBMLDDB-FKIOHPNOSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-12(15)6-5-10(14)11-9-17-13(18-11)7-3-2-4-8-13/h5-6,10-11,14H,2-4,7-9H2,1H3/b6-5+/t10?,11-/m1/s1.
What are the key properties of methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate?
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate is sourced from PubChem (CID 71732531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).