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

C21H22O5 — CID 96925827

IUPAC[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)cc1
InChIInChI=1S/C21H22O5/c1-14-7-9-15(10-8-14)20(22)25-17-11-18-19(23-12-17)13-24-21(26-18)16-5-3-2-4-6-16/h2-10,17-19,21H,11-13H2,1H3/t17-,18+,19-,21-/m1/s1
InChIKeyCYNQIKSKCVESCU-RCLSDMTESA-N
MW354.40 g/mol
LogP3.42
Rot. Bonds3

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

[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate (PubChem CID 96925827) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
PubChem CID96925827
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)cc1
InChIInChI=1S/C21H22O5/c1-14-7-9-15(10-8-14)20(22)25-17-11-18-19(23-12-17)13-24-21(26-18)16-5-3-2-4-6-16/h2-10,17-19,21H,11-13H2,1H3/t17-,18+,19-,21-/m1/s1
InChIKeyCYNQIKSKCVESCU-RCLSDMTESA-N
XLogP3.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
[(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,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
CID 87858468
CID 87858468
[(1S,2S,4S,5S,6S,7R,9R)-5-benzoyloxy-9-phenyl-3,8,10-trioxatricyclo[5.4.0.02,4]undecan-6-yl] benzoate
CID 23241574
O-[(4aR,6S,7R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzenecarbothioate
CID 22802290
[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 132560023

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate?
The IUPAC name of [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate (CID 96925827) is [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)cc1.
What is the InChIKey of [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate?
The InChIKey is CYNQIKSKCVESCU-RCLSDMTESA-N. The full InChI is InChI=1S/C21H22O5/c1-14-7-9-15(10-8-14)20(22)25-17-11-18-19(23-12-17)13-24-21(26-18)16-5-3-2-4-6-16/h2-10,17-19,21H,11-13H2,1H3/t17-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate?
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate has a molecular weight of 354.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate is sourced from PubChem (CID 96925827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).