methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate

C18H24O7 — CID 162940849

IUPACmethyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@H]1C[C@@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]2(C)CC1=O
InChIInChI=1S/C18H24O7/c1-9-6-13(20)15(25-10(2)19)17(3)8-14(21)12(7-11(9)17)18(4,23)16(22)24-5/h6,11-12,15,23H,7-8H2,1-5H3/t11-,12+,15+,17+,18+/m1/s1
InChIKeyFHQDMQFKSWZDRD-RPJOCFDFSA-N
MW352.38 g/mol
LogP0.97
Rot. Bonds3

About methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate

methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 162940849) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
PubChem CID162940849
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namemethyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@H]1C[C@@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]2(C)CC1=O
InChIInChI=1S/C18H24O7/c1-9-6-13(20)15(25-10(2)19)17(3)8-14(21)12(7-11(9)17)18(4,23)16(22)24-5/h6,11-12,15,23H,7-8H2,1-5H3/t11-,12+,15+,17+,18+/m1/s1
InChIKeyFHQDMQFKSWZDRD-RPJOCFDFSA-N
XLogP0.97
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate with MolForge

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Related Compounds

13-Hydroxyballonigrinolide
CID 156161
Arundinol C
CID 71524403
Isocryptoporic acid H
CID 139588628
(1S,4R,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione
CID 162821323
(1S,4S,8S,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-5,12-dione
CID 162821324
(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 163004685
(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
CID 163036195
(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid
CID 163190554
9-[2-(3-Hydroxy-5-oxooxolan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
CID 78178066
Progesterone-3-(o-carboxymethyl) ether
CID 129712438
methyl (1R,5S,8aS)-2-acetyloxy-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 135038523
methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 135038536

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate (CID 162940849) is methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate is COC(=O)[C@@](C)(O)[C@H]1C[C@@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]2(C)CC1=O.
What is the InChIKey of methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is FHQDMQFKSWZDRD-RPJOCFDFSA-N. The full InChI is InChI=1S/C18H24O7/c1-9-6-13(20)15(25-10(2)19)17(3)8-14(21)12(7-11(9)17)18(4,23)16(22)24-5/h6,11-12,15,23H,7-8H2,1-5H3/t11-,12+,15+,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 352.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 162940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).