[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate

C27H34O8 — CID 177277168

IUPAC[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COCC3CO3)cc2)cc1
InChIInChI=1S/C27H34O8/c1-4-26(30)35-16-22(29)15-33-24-11-7-20(8-12-24)27(2,3)19-5-9-23(10-6-19)32-14-21(28)13-31-17-25-18-34-25/h4-12,21-22,25,28-29H,1,13-18H2,2-3H3
InChIKeyZKTQNFKYRMLUQH-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.64
Rot. Bonds15

About [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate (PubChem CID 177277168) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
PubChem CID177277168
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COCC3CO3)cc2)cc1
InChIInChI=1S/C27H34O8/c1-4-26(30)35-16-22(29)15-33-24-11-7-20(8-12-24)27(2,3)19-5-9-23(10-6-19)32-14-21(28)13-31-17-25-18-34-25/h4-12,21-22,25,28-29H,1,13-18H2,2-3H3
InChIKeyZKTQNFKYRMLUQH-UHFFFAOYSA-N
XLogP2.64
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
[3-[4-[2-[4-[3-(2-formylprop-2-enoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 135300925
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
CID 101202882
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CID 163962564
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate (CID 177277168) is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COCC3CO3)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?
The InChIKey is ZKTQNFKYRMLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-4-26(30)35-16-22(29)15-33-24-11-7-20(8-12-24)27(2,3)19-5-9-23(10-6-19)32-14-21(28)13-31-17-25-18-34-25/h4-12,21-22,25,28-29H,1,13-18H2,2-3H3.
What are the key properties of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 2.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 177277168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).