(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

C18H28O4 — CID 57082368

IUPAC(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@@H]1CC[C@@H]2C(=O)CCC[C@]21C
InChIInChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3/t11?,12-,13-,14+,17-,18+/m0/s1
InChIKeyNUEDYFJKYUMKRY-PECHFSCSSA-N
MW308.42 g/mol
LogP2.86
Rot. Bonds3

About (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one

(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (PubChem CID 57082368) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
PubChem CID57082368
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
SMILESCC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@@H]1CC[C@@H]2C(=O)CCC[C@]21C
InChIInChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3/t11?,12-,13-,14+,17-,18+/m0/s1
InChIKeyNUEDYFJKYUMKRY-PECHFSCSSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-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 (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one (CID 57082368) is (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is CC(C[C@H]1C[C@@](C)(O)C(=O)O1)[C@@H]1CC[C@@H]2C(=O)CCC[C@]21C.
What is the InChIKey of (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
The InChIKey is NUEDYFJKYUMKRY-PECHFSCSSA-N. The full InChI is InChI=1S/C18H28O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-14,21H,4-10H2,1-3H3/t11?,12-,13-,14+,17-,18+/m0/s1.
What are the key properties of (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one?
(3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-[(1S,3aS,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one is sourced from PubChem (CID 57082368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).