[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate

C20H28O7 — CID 66656873

IUPAC[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC3(CCCC3)OC21
InChIInChI=1S/C20H28O7/c1-12(2)17(21)23-15-14(13-11-22-19(25-13)7-3-4-8-19)24-18-16(15)26-20(27-18)9-5-6-10-20/h13-16,18H,1,3-11H2,2H3
InChIKeyXDBRLSYRZXTKON-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.57
Rot. Bonds3

About [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate

[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate (PubChem CID 66656873) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate
PubChem CID66656873
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC3(CCCC3)OC21
InChIInChI=1S/C20H28O7/c1-12(2)17(21)23-15-14(13-11-22-19(25-13)7-3-4-8-19)24-18-16(15)26-20(27-18)9-5-6-10-20/h13-16,18H,1,3-11H2,2H3
InChIKeyXDBRLSYRZXTKON-UHFFFAOYSA-N
XLogP2.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate (CID 66656873) is [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC3(CCCC3)OC21.
What is the InChIKey of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate?
The InChIKey is XDBRLSYRZXTKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-12(2)17(21)23-15-14(13-11-22-19(25-13)7-3-4-8-19)24-18-16(15)26-20(27-18)9-5-6-10-20/h13-16,18H,1,3-11H2,2H3.
What are the key properties of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate?
[5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-dioxaspiro[4.4]nonan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 66656873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).