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

C17H26O4 — CID 10780149

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

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

[(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 10780149) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID10780149
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C(C)C)CC[C@@]2(CO)CC(=O)C=C(C)[C@@H]12
InChIInChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1
InChIKeyOAASJLOTHOKQQN-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)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate (CID 10780149) is [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1[C@H](C(C)C)CC[C@@]2(CO)CC(=O)C=C(C)[C@@H]12.
What is the InChIKey of [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is OAASJLOTHOKQQN-NXOAAHMSSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of [(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate?
[(1R,2S,4aR,8aR)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] 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)-4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10780149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).