[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C32H40O8 — CID 90682310

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCC(OC(=O)C(C)c2ccc(CC(C)C)cc2)C2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C32H40O8/c1-18(2)15-22-7-11-24(12-8-22)20(5)30(35)38-17-26(29-27(33)28(34)32(37)40-29)39-31(36)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21,26,29,33-34H,15-17H2,1-6H3
InChIKeyYLRTWOVRXHIUHH-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.70
Rot. Bonds12

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 90682310) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID90682310
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCC(OC(=O)C(C)c2ccc(CC(C)C)cc2)C2OC(=O)C(O)=C2O)cc1
InChIInChI=1S/C32H40O8/c1-18(2)15-22-7-11-24(12-8-22)20(5)30(35)38-17-26(29-27(33)28(34)32(37)40-29)39-31(36)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21,26,29,33-34H,15-17H2,1-6H3
InChIKeyYLRTWOVRXHIUHH-UHFFFAOYSA-N
XLogP5.70
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

WF 3681
CID 128356
Flavipesin B
CID 127035651
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl 4-benzoylbenzoate
CID 66848959
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 69087421
[2-Oxo-2-(4-propan-2-ylphenyl)ethyl] 2-hydroxy-2-phenylacetate
CID 4883701
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 50925487
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 52941187
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 52944800
diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54733809
[1-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90682309
2(5H)-Furanone, 4-hydroxy-3-phenyl-5-(phenylmethyl)-
CID 54685119
methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate
CID 54737465

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 90682310) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCC(OC(=O)C(C)c2ccc(CC(C)C)cc2)C2OC(=O)C(O)=C2O)cc1.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is YLRTWOVRXHIUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O8/c1-18(2)15-22-7-11-24(12-8-22)20(5)30(35)38-17-26(29-27(33)28(34)32(37)40-29)39-31(36)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21,26,29,33-34H,15-17H2,1-6H3.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 552.66 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 90682310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).