methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate

C16H20O5 — CID 67615614

IUPACmethyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)C1=C[C@@]2(C)C(=C(O)C(=O)C[C@@H]2C)C=C1O
InChIInChI=1S/C16H20O5/c1-8-5-13(18)14(19)11-6-12(17)10(7-16(8,11)3)9(2)15(20)21-4/h6-9,17,19H,5H2,1-4H3/t8-,9?,16+/m0/s1
InChIKeyFOUUTQRCDYPDKM-GTUHMOCJSA-N
MW292.33 g/mol
LogP2.60
Rot. Bonds2

About methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate

methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate (PubChem CID 67615614) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate
PubChem CID67615614
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)C1=C[C@@]2(C)C(=C(O)C(=O)C[C@@H]2C)C=C1O
InChIInChI=1S/C16H20O5/c1-8-5-13(18)14(19)11-6-12(17)10(7-16(8,11)3)9(2)15(20)21-4/h6-9,17,19H,5H2,1-4H3/t8-,9?,16+/m0/s1
InChIKeyFOUUTQRCDYPDKM-GTUHMOCJSA-N
XLogP2.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate (CID 67615614) is methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate is COC(=O)C(C)C1=C[C@@]2(C)C(=C(O)C(=O)C[C@@H]2C)C=C1O.
What is the InChIKey of methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate?
The InChIKey is FOUUTQRCDYPDKM-GTUHMOCJSA-N. The full InChI is InChI=1S/C16H20O5/c1-8-5-13(18)14(19)11-6-12(17)10(7-16(8,11)3)9(2)15(20)21-4/h6-9,17,19H,5H2,1-4H3/t8-,9?,16+/m0/s1.
What are the key properties of methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate?
methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate has a molecular weight of 292.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 67615614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).