(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane

C33H59NO3 — CID 142247810

IUPAC(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
SMILESC/C=C\C1=CCC(C)=N1.CC1CCCC(C)C[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CCC
InChIInChI=1S/C22H40O3.C8H11N.C3H8/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-8-6-5-7(2)9-8;1-3-2/h15-18,20,24H,7-14H2,1-6H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;4-3-;/t15?,16?,17-,18?,20?;;/m1../s1
InChIKeyFIGCQJAIZQCOQI-QZXBPFNLSA-N
MW517.84 g/mol
LogP8.92
Rot. Bonds1

About (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane

(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane (PubChem CID 142247810) has the molecular formula C33H59NO3 and a molecular weight of 517.84 g/mol. Its IUPAC name is (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane.

Molecular Properties

Compound Name(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
PubChem CID142247810
Molecular FormulaC33H59NO3
Molecular Weight517.84 g/mol
Exact Mass517.45
IUPAC Name(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane
SMILESC/C=C\C1=CCC(C)=N1.CC1CCCC(C)C[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CCC
InChIInChI=1S/C22H40O3.C8H11N.C3H8/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-8-6-5-7(2)9-8;1-3-2/h15-18,20,24H,7-14H2,1-6H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;4-3-;/t15?,16?,17-,18?,20?;;/m1../s1
InChIKeyFIGCQJAIZQCOQI-QZXBPFNLSA-N
XLogP8.92
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane with MolForge

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Related Compounds

(8R,9Z)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadec-9-ene-1,5-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142247857
(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142099491
7-hydroxy-8,8,10,12,18-pentamethyl-4-oxa-19-thia-17-azabicyclo[14.3.0]nonadeca-1(16),17-diene-5,9-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142191260
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 142247845
(4S,7R,9S,13S)-4-hydroxy-5,5,7,9-tetramethyl-13-propyl-oxacyclohexadecane-2,6-dione;(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-amine
CID 143590719
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;3-methyl-N-[(1Z,3Z)-1-methylsulfanylpenta-1,3-dien-2-yl]butan-1-imine
CID 142247851
(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
CID 142177218
4,6-dimethylcyclooctan-1-one
CID 130038288
(1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 163530358
(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177252
(11E)-4,14-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-11-ene-2,6-dione
CID 142802654
2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
CID 163482703

Frequently Asked Questions

What is the IUPAC name of (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane?
The IUPAC name of (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane (CID 142247810) is (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane.
What is the SMILES notation for (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane?
The canonical SMILES for (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane is C/C=C\C1=CCC(C)=N1.CC1CCCC(C)C[C@H](C)CCC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CCC.
What is the InChIKey of (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane?
The InChIKey is FIGCQJAIZQCOQI-QZXBPFNLSA-N. The full InChI is InChI=1S/C22H40O3.C8H11N.C3H8/c1-15-8-7-9-16(2)13-18(4)21(25)22(5,6)20(24)14-19(23)11-10-17(3)12-15;1-3-4-8-6-5-7(2)9-8;1-3-2/h15-18,20,24H,7-14H2,1-6H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;4-3-;/t15?,16?,17-,18?,20?;;/m1../s1.
What are the key properties of (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane?
(8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane has a molecular weight of 517.84 g/mol, XLogP of 8.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadecane-1,5-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole;propane is sourced from PubChem (CID 142247810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).