[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate

C40H52O10 — CID 102095162

IUPAC[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3OC[C@H]4O[C@@H](Oc5ccc(OCCCCCC)cc5)[C@H](O)[C@@H](O)[C@@H]4O3)cc2)cc1
InChIInChI=1S/C40H52O10/c1-3-5-7-9-10-12-26-44-30-17-13-28(14-18-30)38(43)47-32-19-15-29(16-20-32)39-46-27-34-37(50-39)35(41)36(42)40(49-34)48-33-23-21-31(22-24-33)45-25-11-8-6-4-2/h13-24,34-37,39-42H,3-12,25-27H2,1-2H3/t34-,35-,36-,37-,39?,40-/m1/s1
InChIKeyYCJRFMJBQYPDQX-QXOPEZQSSA-N
MW692.85 g/mol
LogP7.54
Rot. Bonds19

About [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate

[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate (PubChem CID 102095162) has the molecular formula C40H52O10 and a molecular weight of 692.85 g/mol. Its IUPAC name is [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate
PubChem CID102095162
Molecular FormulaC40H52O10
Molecular Weight692.85 g/mol
Exact Mass692.36
IUPAC Name[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3OC[C@H]4O[C@@H](Oc5ccc(OCCCCCC)cc5)[C@H](O)[C@@H](O)[C@@H]4O3)cc2)cc1
InChIInChI=1S/C40H52O10/c1-3-5-7-9-10-12-26-44-30-17-13-28(14-18-30)38(43)47-32-19-15-29(16-20-32)39-46-27-34-37(50-39)35(41)36(42)40(49-34)48-33-23-21-31(22-24-33)45-25-11-8-6-4-2/h13-24,34-37,39-42H,3-12,25-27H2,1-2H3/t34-,35-,36-,37-,39?,40-/m1/s1
InChIKeyYCJRFMJBQYPDQX-QXOPEZQSSA-N
XLogP7.54
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-methylbenzoate
CID 59501799
[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate
CID 118232738
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884

Frequently Asked Questions

What is the IUPAC name of [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate (CID 102095162) is [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C3OC[C@H]4O[C@@H](Oc5ccc(OCCCCCC)cc5)[C@H](O)[C@@H](O)[C@@H]4O3)cc2)cc1.
What is the InChIKey of [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate?
The InChIKey is YCJRFMJBQYPDQX-QXOPEZQSSA-N. The full InChI is InChI=1S/C40H52O10/c1-3-5-7-9-10-12-26-44-30-17-13-28(14-18-30)38(43)47-32-19-15-29(16-20-32)39-46-27-34-37(50-39)35(41)36(42)40(49-34)48-33-23-21-31(22-24-33)45-25-11-8-6-4-2/h13-24,34-37,39-42H,3-12,25-27H2,1-2H3/t34-,35-,36-,37-,39?,40-/m1/s1.
What are the key properties of [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate?
[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate has a molecular weight of 692.85 g/mol, XLogP of 7.54, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 102095162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).