(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol

C23H44O4 — CID 143026027

IUPAC(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol
SMILESCC(C)(O)CCCC(CC[C@@H](O)C(C)(C)O)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C23H44O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-20,24-27H,6-15H2,1-5H3/t16?,17-,18?,19+,20-,23-/m1/s1
InChIKeyOCLCRGZDMQEEPI-RHTBXHLBSA-N
MW384.60 g/mol
LogP4.03
Rot. Bonds9

About (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol

(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol (PubChem CID 143026027) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol.

Molecular Properties

Compound Name(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol
PubChem CID143026027
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol
SMILESCC(C)(O)CCCC(CC[C@@H](O)C(C)(C)O)[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C23H44O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-20,24-27H,6-15H2,1-5H3/t16?,17-,18?,19+,20-,23-/m1/s1
InChIKeyOCLCRGZDMQEEPI-RHTBXHLBSA-N
XLogP4.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol with MolForge

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Related Compounds

[(4S,7aR)-7a-methyl-1-(2,3,10-trihydroxy-2,10-dimethylundecan-6-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 58828505
(3R)-5-[3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(4-hydroxy-4-methylpentyl)cyclopropen-1-yl]-2-methylpentane-2,3-diol
CID 163564525
(3S,6S)-6-[(1R,3aS,4Z,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 25120825
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
6-[(4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 58828454
(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
CID 69233724
(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 69304777
(6S)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 71662955
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
[(1R,4S,7aR)-1-[(6R)-10-hydroxy-2-(2-hydroxypropan-2-yloxy)-2,10-dimethyl-3-methylideneundecan-6-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 143226975

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol?
The IUPAC name of (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol (CID 143026027) is (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol.
What is the SMILES notation for (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol?
The canonical SMILES for (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol is CC(C)(O)CCCC(CC[C@@H](O)C(C)(C)O)[C@H]1CCC2[C@@H](O)CCC[C@@]21C.
What is the InChIKey of (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol?
The InChIKey is OCLCRGZDMQEEPI-RHTBXHLBSA-N. The full InChI is InChI=1S/C23H44O4/c1-21(2,26)14-6-8-16(10-13-20(25)22(3,4)27)17-11-12-18-19(24)9-7-15-23(17,18)5/h16-20,24-27H,6-15H2,1-5H3/t16?,17-,18?,19+,20-,23-/m1/s1.
What are the key properties of (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol?
(3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol has a molecular weight of 384.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,10-dimethylundecane-2,3,10-triol is sourced from PubChem (CID 143026027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).