1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate

C36H52O10 — CID 22986462

IUPAC1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(O)(C1)CC(C(=O)OC(=O)C14CC5CC(O)(C1)CC(C(=O)OC1CC(C)CCC1C(C)(C)OC)(C5)C4)(C3)C2
InChIInChI=1S/C36H52O10/c1-21-6-7-24(30(2,3)44-5)25(8-21)45-27(38)32-10-23-12-34(16-32,20-36(42,14-23)18-32)29(40)46-28(39)33-11-22-9-31(15-33,26(37)43-4)17-35(41,13-22)19-33/h21-25,41-42H,6-20H2,1-5H3
InChIKeyVHBPUJBGLOSOKT-UHFFFAOYSA-N
MW644.80 g/mol
LogP4.41
Rot. Bonds7

About 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate

1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate (PubChem CID 22986462) has the molecular formula C36H52O10 and a molecular weight of 644.80 g/mol. Its IUPAC name is 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate
PubChem CID22986462
Molecular FormulaC36H52O10
Molecular Weight644.80 g/mol
Exact Mass644.36
IUPAC Name1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(O)(C1)CC(C(=O)OC(=O)C14CC5CC(O)(C1)CC(C(=O)OC1CC(C)CCC1C(C)(C)OC)(C5)C4)(C3)C2
InChIInChI=1S/C36H52O10/c1-21-6-7-24(30(2,3)44-5)25(8-21)45-27(38)32-10-23-12-34(16-32,20-36(42,14-23)18-32)29(40)46-28(39)33-11-22-9-31(15-33,26(37)43-4)17-35(41,13-22)19-33/h21-25,41-42H,6-20H2,1-5H3
InChIKeyVHBPUJBGLOSOKT-UHFFFAOYSA-N
XLogP4.41
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.80
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate?
The IUPAC name of 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate (CID 22986462) is 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate?
The canonical SMILES for 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate is COC(=O)C12CC3CC(O)(C1)CC(C(=O)OC(=O)C14CC5CC(O)(C1)CC(C(=O)OC1CC(C)CCC1C(C)(C)OC)(C5)C4)(C3)C2.
What is the InChIKey of 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate?
The InChIKey is VHBPUJBGLOSOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O10/c1-21-6-7-24(30(2,3)44-5)25(8-21)45-27(38)32-10-23-12-34(16-32,20-36(42,14-23)18-32)29(40)46-28(39)33-11-22-9-31(15-33,26(37)43-4)17-35(41,13-22)19-33/h21-25,41-42H,6-20H2,1-5H3.
What are the key properties of 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate?
1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate has a molecular weight of 644.80 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-hydroxy-5-[2-(2-methoxypropan-2-yl)-5-methylcyclohexyl]oxycarbonyladamantane-1-carbonyl] 3-O-methyl 5-hydroxyadamantane-1,3-dicarboxylate is sourced from PubChem (CID 22986462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).