methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate

C16H20O5 — CID 163037664

IUPACmethyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)CC1=O
InChIInChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3/t11-,15+,16+/m1/s1
InChIKeyGSMDJCJCNWPEPQ-RLCCDNCMSA-N
MW292.33 g/mol
LogP1.35
Rot. Bonds2

About methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate

methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 163037664) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
PubChem CID163037664
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)CC1=O
InChIInChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3/t11-,15+,16+/m1/s1
InChIKeyGSMDJCJCNWPEPQ-RLCCDNCMSA-N
XLogP1.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 71524403
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2-(4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 12315271
(2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 12315272
methyl (1R,2S,6S,8aR)-1-ethyl-2,6-dihydroxy-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 138966269
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
Methyl 2-(4a,8-dimethyl-1,7-dioxo-1,2,3,4,4a,7-hexahydro-2-naphthalenyl)propanoate
CID 57411880
Methyl 3-hydroxy-4a,7-dimethyl-2-oxo-7-vinyl-1,2,4a,4b,5,6,7,8,10,10a-decahydro-1-phenanthrenecarboxylate
CID 579871
methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
CID 11808098
methyl (2S)-2-[(2R,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
CID 21627296
Methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
CID 20668785
Methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
CID 20668788

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate (CID 163037664) is methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate is COC(=O)[C@@](C)(O)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)CC1=O.
What is the InChIKey of methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is GSMDJCJCNWPEPQ-RLCCDNCMSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-10-7-11(16(3,20)14(19)21-4)13(18)8-15(10,2)6-5-12(9)17/h5-6,11,20H,7-8H2,1-4H3/t11-,15+,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate?
methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 292.33 g/mol, XLogP of 1.35, 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)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 163037664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).