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

C28H38O5 — CID 10049633

IUPAC(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C28H38O5/c1-3-5-17-29-25-23(19-21-13-9-7-10-14-21)32-24-20-31-28(22-15-11-8-12-16-22)33-26(24)27(25)30-18-6-4-2/h7-16,23-28H,3-6,17-20H2,1-2H3/t23-,24+,25-,26+,27+,28+/m0/s1
InChIKeyIHCAZPPKGZLTNQ-HZQMJYJGSA-N
MW454.61 g/mol
LogP5.48
Rot. Bonds11

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

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10049633) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID10049633
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C28H38O5/c1-3-5-17-29-25-23(19-21-13-9-7-10-14-21)32-24-20-31-28(22-15-11-8-12-16-22)33-26(24)27(25)30-18-6-4-2/h7-16,23-28H,3-6,17-20H2,1-2H3/t23-,24+,25-,26+,27+,28+/m0/s1
InChIKeyIHCAZPPKGZLTNQ-HZQMJYJGSA-N
XLogP5.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.48
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)-6-benzyl-7,8-dibutoxy-2-phenyl-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)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10049633) is (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-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)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCO[C@@H]1[C@@H](OCCCC)[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is IHCAZPPKGZLTNQ-HZQMJYJGSA-N. The full InChI is InChI=1S/C28H38O5/c1-3-5-17-29-25-23(19-21-13-9-7-10-14-21)32-24-20-31-28(22-15-11-8-12-16-22)33-26(24)27(25)30-18-6-4-2/h7-16,23-28H,3-6,17-20H2,1-2H3/t23-,24+,25-,26+,27+,28+/m0/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 454.61 g/mol, XLogP of 5.48, 11 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)-6-benzyl-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10049633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).