(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H36O3 — CID 139088261

IUPAC(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)[C@@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O1
InChIInChI=1S/C21H36O3/c1-5-21(23,6-2)19-12-11-18(24-19)14(3)15-9-10-16-17(22)8-7-13-20(15,16)4/h14-16,18-19,23H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m0/s1
InChIKeyMKIIGUPAAFQQSY-YDMLNEHTSA-N
MW336.52 g/mol
LogP4.51
Rot. Bonds5

About (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 139088261) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID139088261
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)[C@@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O1
InChIInChI=1S/C21H36O3/c1-5-21(23,6-2)19-12-11-18(24-19)14(3)15-9-10-16-17(22)8-7-13-20(15,16)4/h14-16,18-19,23H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m0/s1
InChIKeyMKIIGUPAAFQQSY-YDMLNEHTSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 139088261) is (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(O)(CC)[C@@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O1.
What is the InChIKey of (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is MKIIGUPAAFQQSY-YDMLNEHTSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-21(23,6-2)19-12-11-18(24-19)14(3)15-9-10-16-17(22)8-7-13-20(15,16)4/h14-16,18-19,23H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 336.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(1S)-1-[(2R,5S)-5-(3-hydroxypentan-3-yl)oxolan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 139088261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).