(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C21H28O3 — CID 102483122

IUPAC(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCC[C@@H]1CC[C@]2(C)C(=O)CCC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H28O3/c1-3-8-15-12-14-20(2)17(22)11-7-13-21(20,24)18(15)19(23)16-9-5-4-6-10-16/h4-6,9-10,15,18,24H,3,7-8,11-14H2,1-2H3/t15-,18-,20-,21+/m1/s1
InChIKeyQOIPIVSFMBUTJF-SKBHOOIQSA-N
MW328.45 g/mol
LogP4.19
Rot. Bonds4

About (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 102483122) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID102483122
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCC[C@@H]1CC[C@]2(C)C(=O)CCC[C@]2(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H28O3/c1-3-8-15-12-14-20(2)17(22)11-7-13-21(20,24)18(15)19(23)16-9-5-4-6-10-16/h4-6,9-10,15,18,24H,3,7-8,11-14H2,1-2H3/t15-,18-,20-,21+/m1/s1
InChIKeyQOIPIVSFMBUTJF-SKBHOOIQSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 102483122) is (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CCC[C@@H]1CC[C@]2(C)C(=O)CCC[C@]2(O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is QOIPIVSFMBUTJF-SKBHOOIQSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-8-15-12-14-20(2)17(22)11-7-13-21(20,24)18(15)19(23)16-9-5-4-6-10-16/h4-6,9-10,15,18,24H,3,7-8,11-14H2,1-2H3/t15-,18-,20-,21+/m1/s1.
What are the key properties of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 328.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-propyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 102483122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).