(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

C25H44O4 — CID 163564525

IUPAC(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
SMILESCC(C)(O)CCCC1=C(CC[C@@H](O)C(C)(C)O)C1[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C25H44O4/c1-23(2,28)14-6-8-16-17(10-13-21(27)24(3,4)29)22(16)19-12-11-18-20(26)9-7-15-25(18,19)5/h18-22,26-29H,6-15H2,1-5H3/t18?,19-,20+,21-,22?,25+/m1/s1
InChIKeyFUBIKQAUTTYUOU-XIIQLKGFSA-N
MW408.62 g/mol
LogP4.34
Rot. Bonds9

About (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

(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 (PubChem CID 163564525) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163564525
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(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
SMILESCC(C)(O)CCCC1=C(CC[C@@H](O)C(C)(C)O)C1[C@H]1CCC2[C@@H](O)CCC[C@@]21C
InChIInChI=1S/C25H44O4/c1-23(2,28)14-6-8-16-17(10-13-21(27)24(3,4)29)22(16)19-12-11-18-20(26)9-7-15-25(18,19)5/h18-22,26-29H,6-15H2,1-5H3/t18?,19-,20+,21-,22?,25+/m1/s1
InChIKeyFUBIKQAUTTYUOU-XIIQLKGFSA-N
XLogP4.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
[(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
(6S)-6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-yne-2,10-diol
CID 152871309
(1R,3aR,4S,7aR)-1-(6-hydroxy-6-methylhept-2-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91324706
(E,6R)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 87507498
6-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)undec-3-ene-2,10-diol
CID 90688365
(1S,3aR,4S,7aR)-1-[3-(2-hydroxy-2-methylpropoxy)prop-1-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22880341
7a-methyl-1-(2-methylbutan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69133827
(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 177492789
(1R,4S,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-yn-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane
CID 143647477
(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
(3aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 154525596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)CCCC1=C(CC[C@@H](O)C(C)(C)O)C1[C@H]1CCC2[C@@H](O)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is FUBIKQAUTTYUOU-XIIQLKGFSA-N. The full InChI is InChI=1S/C25H44O4/c1-23(2,28)14-6-8-16-17(10-13-21(27)24(3,4)29)22(16)19-12-11-18-20(26)9-7-15-25(18,19)5/h18-22,26-29H,6-15H2,1-5H3/t18?,19-,20+,21-,22?,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163564525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).