[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate

C18H20O6 — CID 165344826

IUPAC[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate
SMILESO=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O6/c19-11-13-14(22-16(20)12-7-3-1-4-8-12)15-17(21-13)24-18(23-15)9-5-2-6-10-18/h1,3-4,7-8,11,13-15,17H,2,5-6,9-10H2/t13-,14+,15-,17-/m1/s1
InChIKeyNZPUFLYDQJPKDI-JYYAWHABSA-N
MW332.35 g/mol
LogP2.21
Rot. Bonds3

About [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate

[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate (PubChem CID 165344826) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate
PubChem CID165344826
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate
SMILESO=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O6/c19-11-13-14(22-16(20)12-7-3-1-4-8-12)15-17(21-13)24-18(23-15)9-5-2-6-10-18/h1,3-4,7-8,11,13-15,17H,2,5-6,9-10H2/t13-,14+,15-,17-/m1/s1
InChIKeyNZPUFLYDQJPKDI-JYYAWHABSA-N
XLogP2.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,6S)-4-[(1R)-1,2-dihydroxyethyl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 118056742
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
CID 145437277
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 155032698
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
CID 145437280
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681
methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 171983555
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate?
The IUPAC name of [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate (CID 165344826) is [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate.
What is the SMILES notation for [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate?
The canonical SMILES for [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate is O=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate?
The InChIKey is NZPUFLYDQJPKDI-JYYAWHABSA-N. The full InChI is InChI=1S/C18H20O6/c19-11-13-14(22-16(20)12-7-3-1-4-8-12)15-17(21-13)24-18(23-15)9-5-2-6-10-18/h1,3-4,7-8,11,13-15,17H,2,5-6,9-10H2/t13-,14+,15-,17-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate?
[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate has a molecular weight of 332.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate is sourced from PubChem (CID 165344826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).