5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C13H22O3 — CID 12799589

IUPAC5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC12CCC(O)C(CCCO)C1CCC2=O
InChIInChI=1S/C13H22O3/c1-13-7-6-11(15)9(3-2-8-14)10(13)4-5-12(13)16/h9-11,14-15H,2-8H2,1H3
InChIKeyKDNLLONXNCCSIG-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.52
Rot. Bonds3

About 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 12799589) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID12799589
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC12CCC(O)C(CCCO)C1CCC2=O
InChIInChI=1S/C13H22O3/c1-13-7-6-11(15)9(3-2-8-14)10(13)4-5-12(13)16/h9-11,14-15H,2-8H2,1H3
InChIKeyKDNLLONXNCCSIG-UHFFFAOYSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 12799589) is 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC12CCC(O)C(CCCO)C1CCC2=O.
What is the InChIKey of 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is KDNLLONXNCCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13-7-6-11(15)9(3-2-8-14)10(13)4-5-12(13)16/h9-11,14-15H,2-8H2,1H3.
What are the key properties of 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(3-hydroxypropyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 12799589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).