[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate

C18H26O7 — CID 66656874

IUPAC[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC(C)(C)OC21
InChIInChI=1S/C18H26O7/c1-10(2)15(19)21-13-12(22-16-14(13)24-17(3,4)25-16)11-9-20-18(23-11)7-5-6-8-18/h11-14,16H,1,5-9H2,2-4H3
InChIKeySSUONFAPYIJICS-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.04
Rot. Bonds3

About [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate

[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate (PubChem CID 66656874) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
PubChem CID66656874
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC(C)(C)OC21
InChIInChI=1S/C18H26O7/c1-10(2)15(19)21-13-12(22-16-14(13)24-17(3,4)25-16)11-9-20-18(23-11)7-5-6-8-18/h11-14,16H,1,5-9H2,2-4H3
InChIKeySSUONFAPYIJICS-UHFFFAOYSA-N
XLogP2.04
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.04
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)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-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)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate (CID 66656874) is [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(C2COC3(CCCC3)O2)OC2OC(C)(C)OC21.
What is the InChIKey of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate?
The InChIKey is SSUONFAPYIJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-10(2)15(19)21-13-12(22-16-14(13)24-17(3,4)25-16)11-9-20-18(23-11)7-5-6-8-18/h11-14,16H,1,5-9H2,2-4H3.
What are the key properties of [5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate?
[5-(1,4-dioxaspiro[4.4]nonan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 2.04, 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)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 66656874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).