methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate

C19H26O6 — CID 130476131

IUPACmethyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate
SMILESC=CCCCOC1CC(O)C(C(=O)OC)(C(O)Cc2ccccc2)O1
InChIInChI=1S/C19H26O6/c1-3-4-8-11-24-17-13-16(21)19(25-17,18(22)23-2)15(20)12-14-9-6-5-7-10-14/h3,5-7,9-10,15-17,20-21H,1,4,8,11-13H2,2H3
InChIKeyDTOPWKYLRGQJFT-UHFFFAOYSA-N
MW350.41 g/mol
LogP1.59
Rot. Bonds9

About methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate

methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate (PubChem CID 130476131) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate
PubChem CID130476131
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namemethyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate
SMILESC=CCCCOC1CC(O)C(C(=O)OC)(C(O)Cc2ccccc2)O1
InChIInChI=1S/C19H26O6/c1-3-4-8-11-24-17-13-16(21)19(25-17,18(22)23-2)15(20)12-14-9-6-5-7-10-14/h3,5-7,9-10,15-17,20-21H,1,4,8,11-13H2,2H3
InChIKeyDTOPWKYLRGQJFT-UHFFFAOYSA-N
XLogP1.59
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate (CID 130476131) is methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate is C=CCCCOC1CC(O)C(C(=O)OC)(C(O)Cc2ccccc2)O1.
What is the InChIKey of methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate?
The InChIKey is DTOPWKYLRGQJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-3-4-8-11-24-17-13-16(21)19(25-17,18(22)23-2)15(20)12-14-9-6-5-7-10-14/h3,5-7,9-10,15-17,20-21H,1,4,8,11-13H2,2H3.
What are the key properties of methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate?
methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(1-hydroxy-2-phenylethyl)-5-pent-4-enoxyoxolane-2-carboxylate is sourced from PubChem (CID 130476131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).