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

C16H22O5 — CID 10565721

IUPACmethyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C16H22O5/c1-9-5-6-11(17)15(2)8-7-10(13(18)12(9)15)16(3,20)14(19)21-4/h5-6,9-10,12,20H,7-8H2,1-4H3/t9-,10-,12-,15+,16+/m1/s1
InChIKeyYALXCFHMIDNEDU-ARPVAKCTSA-N
MW294.35 g/mol
LogP1.29
Rot. Bonds2

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

methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 10565721) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
PubChem CID10565721
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C16H22O5/c1-9-5-6-11(17)15(2)8-7-10(13(18)12(9)15)16(3,20)14(19)21-4/h5-6,9-10,12,20H,7-8H2,1-4H3/t9-,10-,12-,15+,16+/m1/s1
InChIKeyYALXCFHMIDNEDU-ARPVAKCTSA-N
XLogP1.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate (CID 10565721) is methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate is COC(=O)[C@@](C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@H](C)[C@@H]2C1=O.
What is the InChIKey of methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is YALXCFHMIDNEDU-ARPVAKCTSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-5-6-11(17)15(2)8-7-10(13(18)12(9)15)16(3,20)14(19)21-4/h5-6,9-10,12,20H,7-8H2,1-4H3/t9-,10-,12-,15+,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate?
methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 294.35 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 10565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).