[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C19H22O9 — CID 2825731

IUPAC[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-10(20)24-16-15-14(9-23-18(28-15)13-7-5-4-6-8-13)27-19(26-12(3)22)17(16)25-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17-,18-,19-/m1/s1
InChIKeyMMMFFJBLSNOZRA-RPVYPSMYSA-N
MW394.38 g/mol
LogP1.25
Rot. Bonds4

About [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 2825731) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID2825731
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-10(20)24-16-15-14(9-23-18(28-15)13-7-5-4-6-8-13)27-19(26-12(3)22)17(16)25-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17-,18-,19-/m1/s1
InChIKeyMMMFFJBLSNOZRA-RPVYPSMYSA-N
XLogP1.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 2825731) is [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is MMMFFJBLSNOZRA-RPVYPSMYSA-N. The full InChI is InChI=1S/C19H22O9/c1-10(20)24-16-15-14(9-23-18(28-15)13-7-5-4-6-8-13)27-19(26-12(3)22)17(16)25-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17-,18-,19-/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 394.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 2825731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).