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

C16H25O5P — CID 20668785

IUPACmethyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CCC(OP)C2C
InChIInChI=1S/C16H25O5P/c1-9-13(21-22)6-5-10-7-12(17)11(8-15(9,10)2)16(3,19)14(18)20-4/h7,9,11,13,19H,5-6,8,22H2,1-4H3
InChIKeyBQMLZUYYXBJHCT-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.04
Rot. Bonds3

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

methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate (PubChem CID 20668785) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
PubChem CID20668785
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CCC(OP)C2C
InChIInChI=1S/C16H25O5P/c1-9-13(21-22)6-5-10-7-12(17)11(8-15(9,10)2)16(3,19)14(18)20-4/h7,9,11,13,19H,5-6,8,22H2,1-4H3
InChIKeyBQMLZUYYXBJHCT-UHFFFAOYSA-N
XLogP2.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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

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Related Compounds

(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
(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid
CID 163190554
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 (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 163037664
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-[(2R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 20668761
methyl 2-(1',4',8',8'a-tetramethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl)-2-hydroxypropanoate
CID 20668789
methyl 2-[(7S)-7,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 59960404
CID 59960410
CID 59960410
methyl 2-[(2S,6R,7S,8R,8aR)-7-(2-methoxyethoxymethoxy)-6,8,8a-trimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl]-2-hydroxypropanoate
CID 70237325
methyl 2-[(2'S,8'R,8'aR)-8',8'a-dimethyl-3'-oxospiro[1,3-dioxolane-2,7'-2,5,6,8-tetrahydro-1H-naphthalene]-2'-yl]-2-hydroxypropanoate
CID 10544982
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The IUPAC name of methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate (CID 20668785) is methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate is COC(=O)C(C)(O)C1CC2(C)C(=CC1=O)CCC(OP)C2C.
What is the InChIKey of methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
The InChIKey is BQMLZUYYXBJHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O5P/c1-9-13(21-22)6-5-10-7-12(17)11(8-15(9,10)2)16(3,19)14(18)20-4/h7,9,11,13,19H,5-6,8,22H2,1-4H3.
What are the key properties of methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate?
methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate has a molecular weight of 328.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8,8a-dimethyl-3-oxo-7-phosphanyloxy-1,2,5,6,7,8-hexahydronaphthalen-2-yl)-2-hydroxypropanoate is sourced from PubChem (CID 20668785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).