[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate

C26H28O6 — CID 23642765

IUPAC[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@H](c1ccccc1)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C26H28O6/c27-20(15-14-18-10-4-1-5-11-18)29-22(19-12-6-2-7-13-19)23-21(28)24-25(30-23)32-26(31-24)16-8-3-9-17-26/h1-2,4-7,10-15,21-25,28H,3,8-9,16-17H2/b15-14+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyPZVIXBULTHKNKO-BWOPSUKQSA-N
MW436.50 g/mol
LogP4.15
Rot. Bonds5

About [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate

[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate (PubChem CID 23642765) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate
PubChem CID23642765
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O[C@H](c1ccccc1)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C26H28O6/c27-20(15-14-18-10-4-1-5-11-18)29-22(19-12-6-2-7-13-19)23-21(28)24-25(30-23)32-26(31-24)16-8-3-9-17-26/h1-2,4-7,10-15,21-25,28H,3,8-9,16-17H2/b15-14+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyPZVIXBULTHKNKO-BWOPSUKQSA-N
XLogP4.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)-phenylmethyl] 3-phenylprop-2-enoate
CID 162985465
[(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] 3-phenylprop-2-enoate
CID 162985466
[(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
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
ethyl (E)-3-[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]prop-2-enoate
CID 10859486
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride
CID 6435799
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420

Frequently Asked Questions

What is the IUPAC name of [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate (CID 23642765) is [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@H](c1ccccc1)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O.
What is the InChIKey of [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is PZVIXBULTHKNKO-BWOPSUKQSA-N. The full InChI is InChI=1S/C26H28O6/c27-20(15-14-18-10-4-1-5-11-18)29-22(19-12-6-2-7-13-19)23-21(28)24-25(30-23)32-26(31-24)16-8-3-9-17-26/h1-2,4-7,10-15,21-25,28H,3,8-9,16-17H2/b15-14+/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate?
[(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 436.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(3aR,5S,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23642765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).