(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene

C34H34O4 — CID 132606757

IUPAC(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene
SMILESc1ccc(COC[C@@H]2[C@H]3c4ccccc4CO[C@@H]3[C@@H](COCc3ccccc3)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H34O4/c1-4-12-25(13-5-1)20-35-23-30-32-29-19-11-10-18-28(29)22-37-34(32)31(24-36-21-26-14-6-2-7-15-26)38-33(30)27-16-8-3-9-17-27/h1-19,30-34H,20-24H2/t30-,31-,32-,33+,34-/m1/s1
InChIKeyZBOQGCNHPQDMGY-VIYJWPFNSA-N
MW506.64 g/mol
LogP6.86
Rot. Bonds9

About (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene

(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene (PubChem CID 132606757) has the molecular formula C34H34O4 and a molecular weight of 506.64 g/mol. Its IUPAC name is (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene.

Molecular Properties

Compound Name(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene
PubChem CID132606757
Molecular FormulaC34H34O4
Molecular Weight506.64 g/mol
Exact Mass506.25
IUPAC Name(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene
SMILESc1ccc(COC[C@@H]2[C@H]3c4ccccc4CO[C@@H]3[C@@H](COCc3ccccc3)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H34O4/c1-4-12-25(13-5-1)20-35-23-30-32-29-19-11-10-18-28(29)22-37-34(32)31(24-36-21-26-14-6-2-7-15-26)38-33(30)27-16-8-3-9-17-27/h1-19,30-34H,20-24H2/t30-,31-,32-,33+,34-/m1/s1
InChIKeyZBOQGCNHPQDMGY-VIYJWPFNSA-N
XLogP6.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene with MolForge

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Related Compounds

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(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
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(1'R,3'aS,4S,11'aR)-2,2-dimethyl-1'-(phenylmethoxymethyl)spiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]
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(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
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1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
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(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene?
The IUPAC name of (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene (CID 132606757) is (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene.
What is the SMILES notation for (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene?
The canonical SMILES for (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene is c1ccc(COC[C@@H]2[C@H]3c4ccccc4CO[C@@H]3[C@@H](COCc3ccccc3)O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene?
The InChIKey is ZBOQGCNHPQDMGY-VIYJWPFNSA-N. The full InChI is InChI=1S/C34H34O4/c1-4-12-25(13-5-1)20-35-23-30-32-29-19-11-10-18-28(29)22-37-34(32)31(24-36-21-26-14-6-2-7-15-26)38-33(30)27-16-8-3-9-17-27/h1-19,30-34H,20-24H2/t30-,31-,32-,33+,34-/m1/s1.
What are the key properties of (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene?
(1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene has a molecular weight of 506.64 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,4aS,10bS)-2-phenyl-1,4-bis(phenylmethoxymethyl)-1,2,4,4a,6,10b-hexahydropyrano[3,4-c]isochromene is sourced from PubChem (CID 132606757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).