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

C17H26O4 — CID 59960404

IUPACmethyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CC[C@H](C)C2C
InChIInChI=1S/C17H26O4/c1-10-6-7-12-8-14(18)13(9-16(12,3)11(10)2)17(4,20)15(19)21-5/h8,10-11,13,20H,6-7,9H2,1-5H3/t10-,11?,13?,16?,17?/m0/s1
InChIKeyFJAUQVQEFMXDJB-WPSYKOMOSA-N
MW294.39 g/mol
LogP2.50
Rot. Bonds2

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

methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (PubChem CID 59960404) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
PubChem CID59960404
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CC[C@H](C)C2C
InChIInChI=1S/C17H26O4/c1-10-6-7-12-8-14(18)13(9-16(12,3)11(10)2)17(4,20)15(19)21-5/h8,10-11,13,20H,6-7,9H2,1-5H3/t10-,11?,13?,16?,17?/m0/s1
InChIKeyFJAUQVQEFMXDJB-WPSYKOMOSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate (CID 59960404) is methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is COC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CC[C@H](C)C2C.
What is the InChIKey of methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
The InChIKey is FJAUQVQEFMXDJB-WPSYKOMOSA-N. The full InChI is InChI=1S/C17H26O4/c1-10-6-7-12-8-14(18)13(9-16(12,3)11(10)2)17(4,20)15(19)21-5/h8,10-11,13,20H,6-7,9H2,1-5H3/t10-,11?,13?,16?,17?/m0/s1.
What are the key properties of methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate?
methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate has a molecular weight of 294.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 59960404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).