methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate

C20H32O4 — CID 20668788

IUPACmethyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1C(=O)C(C)=C2CC(C)C(C)C(C)C2(C)C1C
InChIInChI=1S/C20H32O4/c1-10-9-15-12(3)17(21)16(20(7,23)18(22)24-8)14(5)19(15,6)13(4)11(10)2/h10-11,13-14,16,23H,9H2,1-8H3
InChIKeyLKWBTWHWXLJCNR-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.38
Rot. Bonds2

About methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate

methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate (PubChem CID 20668788) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
PubChem CID20668788
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1C(=O)C(C)=C2CC(C)C(C)C(C)C2(C)C1C
InChIInChI=1S/C20H32O4/c1-10-9-15-12(3)17(21)16(20(7,23)18(22)24-8)14(5)19(15,6)13(4)11(10)2/h10-11,13-14,16,23H,9H2,1-8H3
InChIKeyLKWBTWHWXLJCNR-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate with MolForge

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Related Compounds

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methyl 2-[(6S,8S,8aR)-8,8a-dimethyl-3-oxo-6-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 10936114
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The IUPAC name of methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate (CID 20668788) is methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate is COC(=O)C(C)(O)C1C(=O)C(C)=C2CC(C)C(C)C(C)C2(C)C1C.
What is the InChIKey of methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The InChIKey is LKWBTWHWXLJCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-10-9-15-12(3)17(21)16(20(7,23)18(22)24-8)14(5)19(15,6)13(4)11(10)2/h10-11,13-14,16,23H,9H2,1-8H3.
What are the key properties of methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate has a molecular weight of 336.47 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4,6,7,8,8a-hexamethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate is sourced from PubChem (CID 20668788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).