[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate

C34H40O8 — CID 123862945

IUPAC[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1
InChIInChI=1S/C34H40O8/c1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h3-12,21,24-27,30,33-36H,1-2,13-20H2
InChIKeyDRHQCQWGQXJDHK-UHFFFAOYSA-N
MW576.69 g/mol
LogP4.56
Rot. Bonds14

About [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate

[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate (PubChem CID 123862945) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
PubChem CID123862945
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Name[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1
InChIInChI=1S/C34H40O8/c1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h3-12,21,24-27,30,33-36H,1-2,13-20H2
InChIKeyDRHQCQWGQXJDHK-UHFFFAOYSA-N
XLogP4.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[3-[2,4-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-1-adamantyl]-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate;[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate;[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
CID 157065362
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
CID 59459893
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740
[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
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate (CID 123862945) is [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C2C3CC4CC(C3)C(c3ccc(OCC(O)COC(=O)C=C)cc3)C2C4)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
The InChIKey is DRHQCQWGQXJDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-3-31(37)41-19-26(35)17-39-28-9-5-22(6-10-28)33-24-13-21-14-25(16-24)34(30(33)15-21)23-7-11-29(12-8-23)40-18-27(36)20-42-32(38)4-2/h3-12,21,24-27,30,33-36H,1-2,13-20H2.
What are the key properties of [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate has a molecular weight of 576.69 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate is sourced from PubChem (CID 123862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).