methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate

C15H22O3 — CID 12047399

IUPACmethyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(=O)[C@H]2CCC(C)=C[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-4-5-12-13(8-9)11(6-7-14(12)16)10(2)15(17)18-3/h8,10-13H,4-7H2,1-3H3/t10-,11+,12+,13+/m1/s1
InChIKeyBVHNCTFINULSKE-VOAKCMCISA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds2

About methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate

methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate (PubChem CID 12047399) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate
PubChem CID12047399
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(=O)[C@H]2CCC(C)=C[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-4-5-12-13(8-9)11(6-7-14(12)16)10(2)15(17)18-3/h8,10-13H,4-7H2,1-3H3/t10-,11+,12+,13+/m1/s1
InChIKeyBVHNCTFINULSKE-VOAKCMCISA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl Abietate
CID 173058
Dihydroartemisinic acid
CID 11020893
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
Artemisinate
CID 52940136
Methyl dihydroabietate
CID 22216196
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
Heptaketide
CID 11139123

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate (CID 12047399) is methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CCC(=O)[C@H]2CCC(C)=C[C@@H]12.
What is the InChIKey of methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate?
The InChIKey is BVHNCTFINULSKE-VOAKCMCISA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-12-13(8-9)11(6-7-14(12)16)10(2)15(17)18-3/h8,10-13H,4-7H2,1-3H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate?
methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate has a molecular weight of 250.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,4aS,8aR)-7-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 12047399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).