(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C29H40O5 — CID 15954364

IUPAC(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(c2ccccc2)[C@@H]1OCCCCC
InChIInChI=1S/C29H40O5/c1-3-5-13-19-30-27-25(22-15-9-7-10-16-22)33-24-21-32-29(23-17-11-8-12-18-23)34-26(24)28(27)31-20-14-6-4-2/h7-12,15-18,24-29H,3-6,13-14,19-21H2,1-2H3/t24-,25?,26-,27+,28+,29-/m1/s1
InChIKeyRSGKWGOWPCVURQ-PINVEWIKSA-N
MW468.63 g/mol
LogP6.39
Rot. Bonds12

About (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 15954364) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID15954364
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(c2ccccc2)[C@@H]1OCCCCC
InChIInChI=1S/C29H40O5/c1-3-5-13-19-30-27-25(22-15-9-7-10-16-22)33-24-21-32-29(23-17-11-8-12-18-23)34-26(24)28(27)31-20-14-6-4-2/h7-12,15-18,24-29H,3-6,13-14,19-21H2,1-2H3/t24-,25?,26-,27+,28+,29-/m1/s1
InChIKeyRSGKWGOWPCVURQ-PINVEWIKSA-N
XLogP6.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 15954364) is (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(c2ccccc2)[C@@H]1OCCCCC.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is RSGKWGOWPCVURQ-PINVEWIKSA-N. The full InChI is InChI=1S/C29H40O5/c1-3-5-13-19-30-27-25(22-15-9-7-10-16-22)33-24-21-32-29(23-17-11-8-12-18-23)34-26(24)28(27)31-20-14-6-4-2/h7-12,15-18,24-29H,3-6,13-14,19-21H2,1-2H3/t24-,25?,26-,27+,28+,29-/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 468.63 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 15954364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).