(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

C26H50O3 — CID 143298765

IUPAC(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
SMILESCC.CC(C)(O)CCCC(C)(CCCC(C)(C)O)[C@H]1CCC2C(=O)CCCC21C
InChIInChI=1S/C24H44O3.C2H6/c1-21(2,26)13-8-15-23(5,16-9-14-22(3,4)27)20-12-11-18-19(25)10-7-17-24(18,20)6;1-2/h18,20,26-27H,7-17H2,1-6H3;1-2H3/t18?,20-,24?;/m1./s1
InChIKeyNMOXAXMAXRTVEO-WWGHOZHUSA-N
MW410.68 g/mol
LogP6.69
Rot. Bonds9

About (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (PubChem CID 143298765) has the molecular formula C26H50O3 and a molecular weight of 410.68 g/mol. Its IUPAC name is (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

Molecular Properties

Compound Name(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
PubChem CID143298765
Molecular FormulaC26H50O3
Molecular Weight410.68 g/mol
Exact Mass410.38
IUPAC Name(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
SMILESCC.CC(C)(O)CCCC(C)(CCCC(C)(C)O)[C@H]1CCC2C(=O)CCCC21C
InChIInChI=1S/C24H44O3.C2H6/c1-21(2,26)13-8-15-23(5,16-9-14-22(3,4)27)20-12-11-18-19(25)10-7-17-24(18,20)6;1-2/h18,20,26-27H,7-17H2,1-6H3;1-2H3/t18?,20-,24?;/m1./s1
InChIKeyNMOXAXMAXRTVEO-WWGHOZHUSA-N
XLogP6.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.68
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71021053
(1R,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647537
(1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647417
(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143647405
(1R,7aR)-1-[(Z,5S)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143647415
(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744340
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;dichloromethane;methane
CID 161143968
(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
CID 143026058
(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71051330
(7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 87500099
(1R,3aR,7aR)-7a-methyl-1-[(6S)-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91270907

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The IUPAC name of (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (CID 143298765) is (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.
What is the SMILES notation for (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The canonical SMILES for (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is CC.CC(C)(O)CCCC(C)(CCCC(C)(C)O)[C@H]1CCC2C(=O)CCCC21C.
What is the InChIKey of (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
The InChIKey is NMOXAXMAXRTVEO-WWGHOZHUSA-N. The full InChI is InChI=1S/C24H44O3.C2H6/c1-21(2,26)13-8-15-23(5,16-9-14-22(3,4)27)20-12-11-18-19(25)10-7-17-24(18,20)6;1-2/h18,20,26-27H,7-17H2,1-6H3;1-2H3/t18?,20-,24?;/m1./s1.
What are the key properties of (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane has a molecular weight of 410.68 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is sourced from PubChem (CID 143298765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).