(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one

C20H24O3 — CID 132565668

IUPAC(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one
SMILESCc1ccc2c3c1C[C@H](C(=O)C(C)C)[C@@]3(O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-10(2)14-8-13-7-6-12(5)15-9-16(18(21)11(3)4)20(23,17(13)15)19(14)22/h6-8,10-11,16,23H,9H2,1-5H3/t16-,20+/m1/s1
InChIKeyGDIYKMYGKXLIEA-UZLBHIALSA-N
MW312.41 g/mol
LogP3.20
Rot. Bonds3

About (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one

(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one (PubChem CID 132565668) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one.

Molecular Properties

Compound Name(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one
PubChem CID132565668
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one
SMILESCc1ccc2c3c1C[C@H](C(=O)C(C)C)[C@@]3(O)C(=O)C(C(C)C)=C2
InChIInChI=1S/C20H24O3/c1-10(2)14-8-13-7-6-12(5)15-9-16(18(21)11(3)4)20(23,17(13)15)19(14)22/h6-8,10-11,16,23H,9H2,1-5H3/t16-,20+/m1/s1
InChIKeyGDIYKMYGKXLIEA-UZLBHIALSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one?
The IUPAC name of (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one (CID 132565668) is (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one.
What is the SMILES notation for (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one?
The canonical SMILES for (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one is Cc1ccc2c3c1C[C@H](C(=O)C(C)C)[C@@]3(O)C(=O)C(C(C)C)=C2.
What is the InChIKey of (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one?
The InChIKey is GDIYKMYGKXLIEA-UZLBHIALSA-N. The full InChI is InChI=1S/C20H24O3/c1-10(2)14-8-13-7-6-12(5)15-9-16(18(21)11(3)4)20(23,17(13)15)19(14)22/h6-8,10-11,16,23H,9H2,1-5H3/t16-,20+/m1/s1.
What are the key properties of (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one?
(2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one has a molecular weight of 312.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-3a-hydroxy-8-methyl-2-(2-methylpropanoyl)-4-propan-2-yl-1,2-dihydroacenaphthylen-3-one is sourced from PubChem (CID 132565668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).