methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate

C18H28O4 — CID 10590933

IUPACmethyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1C/C=C\CC
InChIInChI=1S/C18H28O4/c1-4-6-7-9-16-14(15(8-5-2)17(19)20-3)10-11-18(16)21-12-13-22-18/h5-7,14-16H,2,4,8-13H2,1,3H3/b7-6-/t14-,15?,16-/m1/s1
InChIKeyGWPZXJKJSHSOPU-MWIREPEFSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds7

About methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate

methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate (PubChem CID 10590933) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate
PubChem CID10590933
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate
SMILESC=CCC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1C/C=C\CC
InChIInChI=1S/C18H28O4/c1-4-6-7-9-16-14(15(8-5-2)17(19)20-3)10-11-18(16)21-12-13-22-18/h5-7,14-16H,2,4,8-13H2,1,3H3/b7-6-/t14-,15?,16-/m1/s1
InChIKeyGWPZXJKJSHSOPU-MWIREPEFSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate?
The IUPAC name of methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate (CID 10590933) is methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate?
The canonical SMILES for methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate is C=CCC(C(=O)OC)[C@H]1CCC2(OCCO2)[C@@H]1C/C=C\CC.
What is the InChIKey of methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate?
The InChIKey is GWPZXJKJSHSOPU-MWIREPEFSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-6-7-9-16-14(15(8-5-2)17(19)20-3)10-11-18(16)21-12-13-22-18/h5-7,14-16H,2,4,8-13H2,1,3H3/b7-6-/t14-,15?,16-/m1/s1.
What are the key properties of methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate?
methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate has a molecular weight of 308.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]pent-4-enoate is sourced from PubChem (CID 10590933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).