[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate

C30H36O12 — CID 59501804

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate
SMILESCOCCOCCOc1ccc(C(=O)O[C@@H]2O[C@@H]3CO[C@@H](c4ccc(C)cc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H36O12/c1-18-5-7-22(8-6-18)29-37-17-24-25(41-29)26(38-19(2)31)27(39-20(3)32)30(40-24)42-28(33)21-9-11-23(12-10-21)36-16-15-35-14-13-34-4/h5-12,24-27,29-30H,13-17H2,1-4H3/t24-,25-,26+,27-,29-,30+/m1/s1
InChIKeyZHOVZUIXCKHWDF-MEENACTQSA-N
MW588.61 g/mol
LogP2.90
Rot. Bonds12

About [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate

[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate (PubChem CID 59501804) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate
PubChem CID59501804
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate
SMILESCOCCOCCOc1ccc(C(=O)O[C@@H]2O[C@@H]3CO[C@@H](c4ccc(C)cc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H36O12/c1-18-5-7-22(8-6-18)29-37-17-24-25(41-29)26(38-19(2)31)27(39-20(3)32)30(40-24)42-28(33)21-9-11-23(12-10-21)36-16-15-35-14-13-34-4/h5-12,24-27,29-30H,13-17H2,1-4H3/t24-,25-,26+,27-,29-,30+/m1/s1
InChIKeyZHOVZUIXCKHWDF-MEENACTQSA-N
XLogP2.90
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate (CID 59501804) is [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate is COCCOCCOc1ccc(C(=O)O[C@@H]2O[C@@H]3CO[C@@H](c4ccc(C)cc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate?
The InChIKey is ZHOVZUIXCKHWDF-MEENACTQSA-N. The full InChI is InChI=1S/C30H36O12/c1-18-5-7-22(8-6-18)29-37-17-24-25(41-29)26(38-19(2)31)27(39-20(3)32)30(40-24)42-28(33)21-9-11-23(12-10-21)36-16-15-35-14-13-34-4/h5-12,24-27,29-30H,13-17H2,1-4H3/t24-,25-,26+,27-,29-,30+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate?
[(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate has a molecular weight of 588.61 g/mol, XLogP of 2.90, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7,8-diacetyloxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-[2-(2-methoxyethoxy)ethoxy]benzoate is sourced from PubChem (CID 59501804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).