(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine

C32H36O5 — CID 100979308

IUPAC(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine
SMILESC1=C2/O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCCCC/1
InChIInChI=1S/C32H36O5/c1-5-13-25(14-6-1)21-33-24-29-31(35-22-26-15-7-2-8-16-26)32(36-23-27-17-9-3-10-18-27)30-28(37-29)19-11-4-12-20-34-30/h1-3,5-10,13-19,29-32H,4,11-12,20-24H2/b28-19+/t29-,30+,31-,32-/m1/s1
InChIKeyJPIBEKXFMLBWEI-GFKJGCTASA-N
MW500.64 g/mol
LogP6.23
Rot. Bonds10

About (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine

(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine (PubChem CID 100979308) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine.

Molecular Properties

Compound Name(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine
PubChem CID100979308
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Name(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine
SMILESC1=C2/O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCCCC/1
InChIInChI=1S/C32H36O5/c1-5-13-25(14-6-1)21-33-24-29-31(35-22-26-15-7-2-8-16-26)32(36-23-27-17-9-3-10-18-27)30-28(37-29)19-11-4-12-20-34-30/h1-3,5-10,13-19,29-32H,4,11-12,20-24H2/b28-19+/t29-,30+,31-,32-/m1/s1
InChIKeyJPIBEKXFMLBWEI-GFKJGCTASA-N
XLogP6.23
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine with MolForge

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
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CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2S,3R,3aR)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 10712966
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine?
The IUPAC name of (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine (CID 100979308) is (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine.
What is the SMILES notation for (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine?
The canonical SMILES for (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine is C1=C2/O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCCCC/1.
What is the InChIKey of (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine?
The InChIKey is JPIBEKXFMLBWEI-GFKJGCTASA-N. The full InChI is InChI=1S/C32H36O5/c1-5-13-25(14-6-1)21-33-24-29-31(35-22-26-15-7-2-8-16-26)32(36-23-27-17-9-3-10-18-27)30-28(37-29)19-11-4-12-20-34-30/h1-3,5-10,13-19,29-32H,4,11-12,20-24H2/b28-19+/t29-,30+,31-,32-/m1/s1.
What are the key properties of (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine?
(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine has a molecular weight of 500.64 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine is sourced from PubChem (CID 100979308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).