(3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate

C38H60O13S — CID 159850949

About (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate

(3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate (PubChem CID 159850949) has the molecular formula C38H60O13S and a molecular weight of 756.95 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate
• PubChem CID: 159850949
• Molecular Formula: C38H60O13S
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.38
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CC(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC1(OC(=O)COC(=O)C(C)C)CCCC1
• InChI: InChI=1S/C14H22O4.C13H22O4.C11H16O5S/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-4-13(7-5-6-8-13)17-11(14)9-16-12(15)10(2)3;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9/h9-10,16-17H,3-8H2,1-2H3;10H,4-9H2,1-3H3;5-10H,3-4H2,1-2H3
• InChIKey: NPXRRDHMGOOXAZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate (CID 159850949) is (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CC(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC1(OC(=O)COC(=O)C(C)C)CCCC1.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate?

The InChIKey is NPXRRDHMGOOXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C13H22O4.C11H16O5S/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-4-13(7-5-6-8-13)17-11(14)9-16-12(15)10(2)3;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9/h9-10,16-17H,3-8H2,1-2H3;10H,4-9H2,1-3H3;5-10H,3-4H2,1-2H3.

What are the key properties of (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate?

(3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate has a molecular weight of 756.95 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 159850949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).