[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate

C34H52O4 — CID 90206118

IUPAC[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate
SMILESCC1C2(C)CC3CC(C2)CC1(C(=O)OCC1CCC(COC(=O)C24CC5CC(CC(C)(C5)C2C)C4)CC1)C3
InChIInChI=1S/C34H52O4/c1-21-31(3)11-25-9-26(12-31)16-33(21,15-25)29(35)37-19-23-5-7-24(8-6-23)20-38-30(36)34-17-27-10-28(18-34)14-32(4,13-27)22(34)2/h21-28H,5-20H2,1-4H3
InChIKeyOVHKCOKCLPAXQX-UHFFFAOYSA-N
MW524.79 g/mol
LogP7.58
Rot. Bonds6

About [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate

[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate (PubChem CID 90206118) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate
PubChem CID90206118
Molecular FormulaC34H52O4
Molecular Weight524.79 g/mol
Exact Mass524.39
IUPAC Name[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate
SMILESCC1C2(C)CC3CC(C2)CC1(C(=O)OCC1CCC(COC(=O)C24CC5CC(CC(C)(C5)C2C)C4)CC1)C3
InChIInChI=1S/C34H52O4/c1-21-31(3)11-25-9-26(12-31)16-33(21,15-25)29(35)37-19-23-5-7-24(8-6-23)20-38-30(36)34-17-27-10-28(18-34)14-32(4,13-27)22(34)2/h21-28H,5-20H2,1-4H3
InChIKeyOVHKCOKCLPAXQX-UHFFFAOYSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate with MolForge

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Related Compounds

cyclopropylmethyl 2-methylpiperidine-2-carboxylate
CID 104597704
4-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]-3,4-dimethylcyclohexane-1-carboxylic acid
CID 90353740
cyclopropylmethyl acetate
CID 538333
cyclopropylmethyl carbonochloridate
CID 15917591
ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
CID 154478235
3-amino-2-methyladamantane-1-carboxylic acid
CID 70565054
[1-(2-fluoropropanoyl)piperidin-4-yl]methyl adamantane-1-carboxylate
CID 118531085
cyclopropylmethyl 3-methylpiperidine-3-carboxylate
CID 63134595
cyclopropylmethyl methyl carbonate
CID 54535586
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
diethyl adamantane-1,2-dicarboxylate
CID 68742806
cyclohexylmethyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216614

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate?
The IUPAC name of [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate (CID 90206118) is [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate.
What is the SMILES notation for [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate?
The canonical SMILES for [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate is CC1C2(C)CC3CC(C2)CC1(C(=O)OCC1CCC(COC(=O)C24CC5CC(CC(C)(C5)C2C)C4)CC1)C3.
What is the InChIKey of [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate?
The InChIKey is OVHKCOKCLPAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4/c1-21-31(3)11-25-9-26(12-31)16-33(21,15-25)29(35)37-19-23-5-7-24(8-6-23)20-38-30(36)34-17-27-10-28(18-34)14-32(4,13-27)22(34)2/h21-28H,5-20H2,1-4H3.
What are the key properties of [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate?
[4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate has a molecular weight of 524.79 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethyladamantane-1-carbonyl)oxymethyl]cyclohexyl]methyl 2,3-dimethyladamantane-1-carboxylate is sourced from PubChem (CID 90206118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).