methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C14H22O5 — CID 10801983

IUPACmethyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C/CO
InChIInChI=1S/C14H22O5/c1-17-13(16)10-11-5-6-14(18-8-9-19-14)12(11)4-2-3-7-15/h2-3,11-12,15H,4-10H2,1H3/b3-2+/t11-,12-/m1/s1
InChIKeyZWPYOSRBQQBGPU-JGLYPNHGSA-N
MW270.32 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 10801983) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID10801983
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C/CO
InChIInChI=1S/C14H22O5/c1-17-13(16)10-11-5-6-14(18-8-9-19-14)12(11)4-2-3-7-15/h2-3,11-12,15H,4-10H2,1H3/b3-2+/t11-,12-/m1/s1
InChIKeyZWPYOSRBQQBGPU-JGLYPNHGSA-N
XLogP1.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
ent-Corey PG-Lactone Diol
CID 125462690
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
methyl 2-[(8R,9R)-9-[(E)-3-cyanoprop-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 176431098
methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101133852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 10801983) is methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is COC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C/CO.
What is the InChIKey of methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is ZWPYOSRBQQBGPU-JGLYPNHGSA-N. The full InChI is InChI=1S/C14H22O5/c1-17-13(16)10-11-5-6-14(18-8-9-19-14)12(11)4-2-3-7-15/h2-3,11-12,15H,4-10H2,1H3/b3-2+/t11-,12-/m1/s1.
What are the key properties of methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 270.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,9R)-9-[(E)-4-hydroxybut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 10801983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).