methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate

C23H30O6 — CID 53299602

IUPACmethyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2
InChIInChI=1S/C23H30O6/c1-23(2)28-19-15-17(14-13-16-9-5-4-6-10-16)27-18(21(19)22(25)29-23)11-7-8-12-20(24)26-3/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyRWCGELJAERUZAP-MSOLQXFVSA-N
MW402.49 g/mol
LogP4.07
Rot. Bonds8

About methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate

methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate (PubChem CID 53299602) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate
PubChem CID53299602
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2
InChIInChI=1S/C23H30O6/c1-23(2)28-19-15-17(14-13-16-9-5-4-6-10-16)27-18(21(19)22(25)29-23)11-7-8-12-20(24)26-3/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyRWCGELJAERUZAP-MSOLQXFVSA-N
XLogP4.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate?
The IUPAC name of methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate (CID 53299602) is methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate.
What is the SMILES notation for methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate?
The canonical SMILES for methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate is COC(=O)CCCC[C@@H]1O[C@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2.
What is the InChIKey of methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate?
The InChIKey is RWCGELJAERUZAP-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H30O6/c1-23(2)28-19-15-17(14-13-16-9-5-4-6-10-16)27-18(21(19)22(25)29-23)11-7-8-12-20(24)26-3/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate?
methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate has a molecular weight of 402.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5S,7R)-2,2-dimethyl-4-oxo-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-5-yl]pentanoate is sourced from PubChem (CID 53299602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).