2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid

C33H46O8 — CID 126699827

IUPAC2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
SMILESC=C(C)C(=O)OC1(CC(=O)O)C2CC3CC1CC(C2)C3OC(=O)CC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)C)C3
InChIInChI=1S/C33H46O8/c1-17(2)29(37)40-33(16-26(34)35)23-9-21-10-24(33)12-22(11-23)28(21)39-27(36)13-25-20-7-18-6-19(8-20)15-32(25,14-18)41-30(38)31(3,4)5/h18-25,28H,1,6-16H2,2-5H3,(H,34,35)
InChIKeyKHRTVXMBTSKHCI-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.47
Rot. Bonds8

About 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid

2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid (PubChem CID 126699827) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
PubChem CID126699827
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
SMILESC=C(C)C(=O)OC1(CC(=O)O)C2CC3CC1CC(C2)C3OC(=O)CC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)C)C3
InChIInChI=1S/C33H46O8/c1-17(2)29(37)40-33(16-26(34)35)23-9-21-10-24(33)12-22(11-23)28(21)39-27(36)13-25-20-7-18-6-19(8-20)15-32(25,14-18)41-30(38)31(3,4)5/h18-25,28H,1,6-16H2,2-5H3,(H,34,35)
InChIKeyKHRTVXMBTSKHCI-UHFFFAOYSA-N
XLogP5.47
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
CID 66773206
2-adamantyl 2-methylprop-2-enoate
CID 12039948
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
(2-cyclohexyl-1-adamantyl) 2-methylprop-2-enoate
CID 156808490
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
(2-ethyl-1-adamantyl) 3-bromopropanoate
CID 91216266
(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
CID 66612867
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid?
The IUPAC name of 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid (CID 126699827) is 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid is C=C(C)C(=O)OC1(CC(=O)O)C2CC3CC1CC(C2)C3OC(=O)CC1C2CC3CC(C2)CC1(OC(=O)C(C)(C)C)C3.
What is the InChIKey of 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid?
The InChIKey is KHRTVXMBTSKHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O8/c1-17(2)29(37)40-33(16-26(34)35)23-9-21-10-24(33)12-22(11-23)28(21)39-27(36)13-25-20-7-18-6-19(8-20)15-32(25,14-18)41-30(38)31(3,4)5/h18-25,28H,1,6-16H2,2-5H3,(H,34,35).
What are the key properties of 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid?
2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid has a molecular weight of 570.72 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid is sourced from PubChem (CID 126699827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).