(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate

C30H41NO7 — CID 54512133

IUPAC(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(C3)CC(C(=O)OC3CCCC(=O)C3)(C5)C4)CC2)c1O
InChIInChI=1S/C30H41NO7/c1-17-18(2)26(34)31(25(17)33)22-8-6-21(7-9-22)27(35)38-30-14-19-10-20(15-30)13-29(12-19,16-30)28(36)37-24-5-3-4-23(32)11-24/h19-22,24,33-34H,3-16H2,1-2H3
InChIKeyYJWJPZADTYQZFO-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.18
Rot. Bonds5

About (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate

(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate (PubChem CID 54512133) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
PubChem CID54512133
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Name(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(C3)CC(C(=O)OC3CCCC(=O)C3)(C5)C4)CC2)c1O
InChIInChI=1S/C30H41NO7/c1-17-18(2)26(34)31(25(17)33)22-8-6-21(7-9-22)27(35)38-30-14-19-10-20(15-30)13-29(12-19,16-30)28(36)37-24-5-3-4-23(32)11-24/h19-22,24,33-34H,3-16H2,1-2H3
InChIKeyYJWJPZADTYQZFO-UHFFFAOYSA-N
XLogP5.18
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
CID 22090253
1-adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90715358
4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
CID 22090294
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 59711495
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 118261926
(3-oxocyclohexanecarbonyl)oxycarbamic acid
CID 88691017
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
methyl (5S,7R)-3-(cyclohexen-1-yl)adamantane-1-carboxylate
CID 101117887
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7817800
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate?
The IUPAC name of (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate (CID 54512133) is (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate?
The canonical SMILES for (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate is Cc1c(C)c(O)n(C2CCC(C(=O)OC34CC5CC(C3)CC(C(=O)OC3CCCC(=O)C3)(C5)C4)CC2)c1O.
What is the InChIKey of (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate?
The InChIKey is YJWJPZADTYQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO7/c1-17-18(2)26(34)31(25(17)33)22-8-6-21(7-9-22)27(35)38-30-14-19-10-20(15-30)13-29(12-19,16-30)28(36)37-24-5-3-4-23(32)11-24/h19-22,24,33-34H,3-16H2,1-2H3.
What are the key properties of (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate?
(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 54512133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).