(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

C27H41NO4 — CID 91162057

IUPAC(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC3(C)CCC45CCCC4C(C)(C)C3C5)CC2)c1O
InChIInChI=1S/C27H41NO4/c1-16-17(2)23(30)28(22(16)29)19-10-8-18(9-11-19)24(31)32-26(5)13-14-27-12-6-7-20(27)25(3,4)21(26)15-27/h18-21,29-30H,6-15H2,1-5H3
InChIKeyWYJCLUCPEQFZQC-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.18
Rot. Bonds3

About (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 91162057) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID91162057
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC3(C)CCC45CCCC4C(C)(C)C3C5)CC2)c1O
InChIInChI=1S/C27H41NO4/c1-16-17(2)23(30)28(22(16)29)19-10-8-18(9-11-19)24(31)32-26(5)13-14-27-12-6-7-20(27)25(3,4)21(26)15-27/h18-21,29-30H,6-15H2,1-5H3
InChIKeyWYJCLUCPEQFZQC-UHFFFAOYSA-N
XLogP6.18
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53639121
Methyl 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 53747074
(9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54105805
[(3R)-10,13-dimethyl-17-octan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 91369388

Frequently Asked Questions

What is the IUPAC name of (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 91162057) is (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is Cc1c(C)c(O)n(C2CCC(C(=O)OC3(C)CCC45CCCC4C(C)(C)C3C5)CC2)c1O.
What is the InChIKey of (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is WYJCLUCPEQFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-16-17(2)23(30)28(22(16)29)19-10-8-18(9-11-19)24(31)32-26(5)13-14-27-12-6-7-20(27)25(3,4)21(26)15-27/h18-21,29-30H,6-15H2,1-5H3.
What are the key properties of (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
(6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 443.63 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,8-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl) 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91162057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).