(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran

C36H38O5 — CID 139265887

IUPAC(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran
SMILESc1ccc(COC[C@H]2O[C@@H]3[C@H](Cc4ccccc4)CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H38O5/c1-5-13-27(14-6-1)21-31-25-40-35-33(31)41-32(26-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)36(35)39-24-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyCUWKPJNYDGKSEE-WVACUTTGSA-N
MW550.70 g/mol
LogP6.40
Rot. Bonds12

About (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran

(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran (PubChem CID 139265887) has the molecular formula C36H38O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran.

Molecular Properties

Compound Name(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran
PubChem CID139265887
Molecular FormulaC36H38O5
Molecular Weight550.70 g/mol
Exact Mass550.27
IUPAC Name(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran
SMILESc1ccc(COC[C@H]2O[C@@H]3[C@H](Cc4ccccc4)CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H38O5/c1-5-13-27(14-6-1)21-31-25-40-35-33(31)41-32(26-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)36(35)39-24-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyCUWKPJNYDGKSEE-WVACUTTGSA-N
XLogP6.40
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran with MolForge

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
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CID 10577393
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran?
The IUPAC name of (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran (CID 139265887) is (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran.
What is the SMILES notation for (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran?
The canonical SMILES for (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran is c1ccc(COC[C@H]2O[C@@H]3[C@H](Cc4ccccc4)CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran?
The InChIKey is CUWKPJNYDGKSEE-WVACUTTGSA-N. The full InChI is InChI=1S/C36H38O5/c1-5-13-27(14-6-1)21-31-25-40-35-33(31)41-32(26-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)36(35)39-24-30-19-11-4-12-20-30/h1-20,31-36H,21-26H2/t31-,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran?
(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran has a molecular weight of 550.70 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran is sourced from PubChem (CID 139265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).