(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one

C15H22O3 — CID 46223443

IUPAC(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC(=O)[C@H]1C[C@H](O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C15H22O3/c1-7(2)10-5-12(17)8(3)14-13(18)6-11(9(4)16)15(10)14/h7,10-11,13,15,18H,5-6H2,1-4H3/t10-,11+,13-,15+/m0/s1
InChIKeyIGKNBLAUNKANFG-YODMDTAWSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds2

About (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one

(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one (PubChem CID 46223443) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one
PubChem CID46223443
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC(=O)[C@H]1C[C@H](O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21
InChIInChI=1S/C15H22O3/c1-7(2)10-5-12(17)8(3)14-13(18)6-11(9(4)16)15(10)14/h7,10-11,13,15,18H,5-6H2,1-4H3/t10-,11+,13-,15+/m0/s1
InChIKeyIGKNBLAUNKANFG-YODMDTAWSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Sterostrein I
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Phomophyllin H
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Brasilanone F
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one?
The IUPAC name of (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one (CID 46223443) is (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one.
What is the SMILES notation for (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one?
The canonical SMILES for (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one is CC(=O)[C@H]1C[C@H](O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21.
What is the InChIKey of (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one?
The InChIKey is IGKNBLAUNKANFG-YODMDTAWSA-N. The full InChI is InChI=1S/C15H22O3/c1-7(2)10-5-12(17)8(3)14-13(18)6-11(9(4)16)15(10)14/h7,10-11,13,15,18H,5-6H2,1-4H3/t10-,11+,13-,15+/m0/s1.
What are the key properties of (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one?
(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one has a molecular weight of 250.34 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one is sourced from PubChem (CID 46223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).