[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

C26H32O10 — CID 139587057

IUPAC[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(=O)OCC(O)COCc1c(CO)cc(OC(=O)c2c(C)cc(O)cc2O)c(CC=C(C)C)c1O
InChIInChI=1S/C26H32O10/c1-14(2)5-6-20-23(36-26(33)24-15(3)7-18(29)9-22(24)31)8-17(10-27)21(25(20)32)13-34-11-19(30)12-35-16(4)28/h5,7-9,19,27,29-32H,6,10-13H2,1-4H3
InChIKeyMPUDXKXLMMLLDZ-UHFFFAOYSA-N
MW504.53 g/mol
LogP2.77
Rot. Bonds11

About [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 139587057) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID139587057
Molecular FormulaC26H32O10
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Name[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(=O)OCC(O)COCc1c(CO)cc(OC(=O)c2c(C)cc(O)cc2O)c(CC=C(C)C)c1O
InChIInChI=1S/C26H32O10/c1-14(2)5-6-20-23(36-26(33)24-15(3)7-18(29)9-22(24)31)8-17(10-27)21(25(20)32)13-34-11-19(30)12-35-16(4)28/h5,7-9,19,27,29-32H,6,10-13H2,1-4H3
InChIKeyMPUDXKXLMMLLDZ-UHFFFAOYSA-N
XLogP2.77
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate (CID 139587057) is [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate is CC(=O)OCC(O)COCc1c(CO)cc(OC(=O)c2c(C)cc(O)cc2O)c(CC=C(C)C)c1O.
What is the InChIKey of [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is MPUDXKXLMMLLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O10/c1-14(2)5-6-20-23(36-26(33)24-15(3)7-18(29)9-22(24)31)8-17(10-27)21(25(20)32)13-34-11-19(30)12-35-16(4)28/h5,7-9,19,27,29-32H,6,10-13H2,1-4H3.
What are the key properties of [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
[4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 504.53 g/mol, XLogP of 2.77, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetyloxy-2-hydroxypropoxy)methyl]-3-hydroxy-5-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 139587057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).