[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate

C32H44O11 — CID 91509195

IUPAC[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1C)C2.C=CC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1C)C2
InChIInChI=1S/C16H22O6.C16H22O5/c1-3-12(17)21-7-13(18)22-16-6-11-4-14(19,9-16)8-15(20,5-11)10(16)2;1-3-13(17)20-9-14(18)21-16-7-11-4-12(8-16)6-15(19,5-11)10(16)2/h3,10-11,19-20H,1,4-9H2,2H3;3,10-12,19H,1,4-9H2,2H3
InChIKeyQSYUKIFHXHADTG-UHFFFAOYSA-N
MW604.69 g/mol
LogP2.29
Rot. Bonds8

About [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 91509195) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID91509195
Molecular FormulaC32H44O11
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1C)C2.C=CC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1C)C2
InChIInChI=1S/C16H22O6.C16H22O5/c1-3-12(17)21-7-13(18)22-16-6-11-4-14(19,9-16)8-15(20,5-11)10(16)2;1-3-13(17)20-9-14(18)21-16-7-11-4-12(8-16)6-15(19,5-11)10(16)2/h3,10-11,19-20H,1,4-9H2,2H3;3,10-12,19H,1,4-9H2,2H3
InChIKeyQSYUKIFHXHADTG-UHFFFAOYSA-N
XLogP2.29
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate (CID 91509195) is [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1C)C2.C=CC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1C)C2.
What is the InChIKey of [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is QSYUKIFHXHADTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C16H22O5/c1-3-12(17)21-7-13(18)22-16-6-11-4-14(19,9-16)8-15(20,5-11)10(16)2;1-3-13(17)20-9-14(18)21-16-7-11-4-12(8-16)6-15(19,5-11)10(16)2/h3,10-11,19-20H,1,4-9H2,2H3;3,10-12,19H,1,4-9H2,2H3.
What are the key properties of [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 604.69 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 91509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).