methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate

C16H24O5 — CID 45359922

IUPACmethyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
SMILESCOC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O
InChIInChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3
InChIKeyQTWFZVHPPOTAGN-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.08
Rot. Bonds2

About methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate

methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate (PubChem CID 45359922) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
PubChem CID45359922
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
SMILESCOC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O
InChIInChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3
InChIKeyQTWFZVHPPOTAGN-UHFFFAOYSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate?
The IUPAC name of methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate (CID 45359922) is methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate.
What is the SMILES notation for methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate?
The canonical SMILES for methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate is COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O.
What is the InChIKey of methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate?
The InChIKey is QTWFZVHPPOTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3.
What are the key properties of methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate?
methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate has a molecular weight of 296.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 45359922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).