methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate

C16H24O4 — CID 139125788

IUPACmethyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(C)[C@H](C)CC(=O)C2=C(C)CCC[C@@H]21
InChIInChI=1S/C16H24O4/c1-9-6-5-7-11-13(9)12(17)8-10(2)16(11,3)14(18)15(19)20-4/h10-11,14,18H,5-8H2,1-4H3/t10-,11+,14+,16+/m1/s1
InChIKeyKKZBYKHVICEQMF-AZLWOZFGSA-N
MW280.36 g/mol
LogP2.25
Rot. Bonds2

About methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate

methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate (PubChem CID 139125788) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate
PubChem CID139125788
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(C)[C@H](C)CC(=O)C2=C(C)CCC[C@@H]21
InChIInChI=1S/C16H24O4/c1-9-6-5-7-11-13(9)12(17)8-10(2)16(11,3)14(18)15(19)20-4/h10-11,14,18H,5-8H2,1-4H3/t10-,11+,14+,16+/m1/s1
InChIKeyKKZBYKHVICEQMF-AZLWOZFGSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate with MolForge

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Related Compounds

[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 122187008
[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-8-hydroxy-1-(hydroxymethyl)-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl] acetate
CID 122187010
5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
CID 56776332
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 12114940
(4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 21602085
[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate
CID 21723016
[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate
CID 101029340
(4aS,7S)-7-(1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 101218944
(4aS,7S)-7-(1,2-dihydroxyethyl)-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 101218946
Bipolenin H
CID 146683987
[(2R)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162873010
(4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 162931652

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate (CID 139125788) is methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate is COC(=O)[C@H](O)[C@@]1(C)[C@H](C)CC(=O)C2=C(C)CCC[C@@H]21.
What is the InChIKey of methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate?
The InChIKey is KKZBYKHVICEQMF-AZLWOZFGSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-6-5-7-11-13(9)12(17)8-10(2)16(11,3)14(18)15(19)20-4/h10-11,14,18H,5-8H2,1-4H3/t10-,11+,14+,16+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate?
methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate has a molecular weight of 280.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,2R,8aR)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 139125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).