[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate

C26H40O7 — CID 88971836

IUPAC[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1O[C@H](C2COC3(CCCCCCC3)O2)[C@@H]2OC3(CCCCCCC3)O[C@H]12
InChIInChI=1S/C26H40O7/c1-18(2)23(27)30-24-22-21(32-26(33-22)15-11-7-4-8-12-16-26)20(29-24)19-17-28-25(31-19)13-9-5-3-6-10-14-25/h19-22,24H,1,3-17H2,2H3/t19?,20-,21+,22+,24?/m1/s1
InChIKeyMAFNIYDVGWIVKN-QSMYLBRMSA-N
MW464.60 g/mol
LogP4.91
Rot. Bonds3

About [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate

[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate (PubChem CID 88971836) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate
PubChem CID88971836
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1O[C@H](C2COC3(CCCCCCC3)O2)[C@@H]2OC3(CCCCCCC3)O[C@H]12
InChIInChI=1S/C26H40O7/c1-18(2)23(27)30-24-22-21(32-26(33-22)15-11-7-4-8-12-16-26)20(29-24)19-17-28-25(31-19)13-9-5-3-6-10-14-25/h19-22,24H,1,3-17H2,2H3/t19?,20-,21+,22+,24?/m1/s1
InChIKeyMAFNIYDVGWIVKN-QSMYLBRMSA-N
XLogP4.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate (CID 88971836) is [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1O[C@H](C2COC3(CCCCCCC3)O2)[C@@H]2OC3(CCCCCCC3)O[C@H]12.
What is the InChIKey of [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate?
The InChIKey is MAFNIYDVGWIVKN-QSMYLBRMSA-N. The full InChI is InChI=1S/C26H40O7/c1-18(2)23(27)30-24-22-21(32-26(33-22)15-11-7-4-8-12-16-26)20(29-24)19-17-28-25(31-19)13-9-5-3-6-10-14-25/h19-22,24H,1,3-17H2,2H3/t19?,20-,21+,22+,24?/m1/s1.
What are the key properties of [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate?
[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88971836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).