(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

C25H26O5 — CID 163184205

IUPAC(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
SMILESCC(C)[C@]12CC[C@@]3(C[C@H](c4ccccc4)c4c(O)c(C=O)c(O)c(C=O)c4O3)[C@H]1C2
InChIInChI=1S/C25H26O5/c1-14(2)24-8-9-25(19(24)11-24)10-16(15-6-4-3-5-7-15)20-22(29)17(12-26)21(28)18(13-27)23(20)30-25/h3-7,12-14,16,19,28-29H,8-11H2,1-2H3/t16-,19+,24-,25-/m1/s1
InChIKeyOYVVKPBNGPLGSG-JPWAERFASA-N
MW406.48 g/mol
LogP4.83
Rot. Bonds4

About (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde (PubChem CID 163184205) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde.

Molecular Properties

Compound Name(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
PubChem CID163184205
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
SMILESCC(C)[C@]12CC[C@@]3(C[C@H](c4ccccc4)c4c(O)c(C=O)c(O)c(C=O)c4O3)[C@H]1C2
InChIInChI=1S/C25H26O5/c1-14(2)24-8-9-25(19(24)11-24)10-16(15-6-4-3-5-7-15)20-22(29)17(12-26)21(28)18(13-27)23(20)30-25/h3-7,12-14,16,19,28-29H,8-11H2,1-2H3/t16-,19+,24-,25-/m1/s1
InChIKeyOYVVKPBNGPLGSG-JPWAERFASA-N
XLogP4.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde?
The IUPAC name of (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde (CID 163184205) is (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde.
What is the SMILES notation for (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde?
The canonical SMILES for (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde is CC(C)[C@]12CC[C@@]3(C[C@H](c4ccccc4)c4c(O)c(C=O)c(O)c(C=O)c4O3)[C@H]1C2.
What is the InChIKey of (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde?
The InChIKey is OYVVKPBNGPLGSG-JPWAERFASA-N. The full InChI is InChI=1S/C25H26O5/c1-14(2)24-8-9-25(19(24)11-24)10-16(15-6-4-3-5-7-15)20-22(29)17(12-26)21(28)18(13-27)23(20)30-25/h3-7,12-14,16,19,28-29H,8-11H2,1-2H3/t16-,19+,24-,25-/m1/s1.
What are the key properties of (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde?
(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde has a molecular weight of 406.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde is sourced from PubChem (CID 163184205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).