(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate

C24H26O6 — CID 66561795

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26O6/c1-28-22-3-2-17(23(27)30-12-18-8-20(25)21(26)13-29-18)7-19(22)24-9-14-4-15(10-24)6-16(5-14)11-24/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3
InChIKeyHYDZMSCPTNVDMA-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.18
Rot. Bonds5

About (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate

(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate (PubChem CID 66561795) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate
PubChem CID66561795
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26O6/c1-28-22-3-2-17(23(27)30-12-18-8-20(25)21(26)13-29-18)7-19(22)24-9-14-4-15(10-24)6-16(5-14)11-24/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3
InChIKeyHYDZMSCPTNVDMA-UHFFFAOYSA-N
XLogP4.18
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate (CID 66561795) is (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)c(O)co2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate?
The InChIKey is HYDZMSCPTNVDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-28-22-3-2-17(23(27)30-12-18-8-20(25)21(26)13-29-18)7-19(22)24-9-14-4-15(10-24)6-16(5-14)11-24/h2-3,7-8,13-16,26H,4-6,9-12H2,1H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate?
(5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate has a molecular weight of 410.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 3-(1-adamantyl)-4-methoxybenzoate is sourced from PubChem (CID 66561795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).