[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate

C17H26O4 — CID 10708938

IUPAC[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](O)[C@@H]1C(C)=CC(=O)C2
InChIInChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1
InChIKeyPWOKMCFWNPPAQN-NXOAAHMSSA-N
MW294.39 g/mol
LogP2.50
Rot. Bonds3

About [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate

[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate (PubChem CID 10708938) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
PubChem CID10708938
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](O)[C@@H]1C(C)=CC(=O)C2
InChIInChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1
InChIKeyPWOKMCFWNPPAQN-NXOAAHMSSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The IUPAC name of [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate (CID 10708938) is [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The canonical SMILES for [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate is CC(=O)OC[C@@]12CC[C@@H](C(C)C)[C@@H](O)[C@@H]1C(C)=CC(=O)C2.
What is the InChIKey of [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
The InChIKey is PWOKMCFWNPPAQN-NXOAAHMSSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate?
[(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate has a molecular weight of 294.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,8aR)-1-hydroxy-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-4a-yl]methyl acetate is sourced from PubChem (CID 10708938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).