methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate

C16H24O4 — CID 162939018

IUPACmethyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate
SMILESCOC(=O)C(C)C1C=C2C(C)=CCC(O)C2(C)CC1O
InChIInChI=1S/C16H24O4/c1-9-5-6-14(18)16(3)8-13(17)11(7-12(9)16)10(2)15(19)20-4/h5,7,10-11,13-14,17-18H,6,8H2,1-4H3
InChIKeyMMTVXFVXQBZFQU-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate

methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate (PubChem CID 162939018) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate
PubChem CID162939018
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate
SMILESCOC(=O)C(C)C1C=C2C(C)=CCC(O)C2(C)CC1O
InChIInChI=1S/C16H24O4/c1-9-5-6-14(18)16(3)8-13(17)11(7-12(9)16)10(2)15(19)20-4/h5,7,10-11,13-14,17-18H,6,8H2,1-4H3
InChIKeyMMTVXFVXQBZFQU-UHFFFAOYSA-N
XLogP1.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate?
The IUPAC name of methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate (CID 162939018) is methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate.
What is the SMILES notation for methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate?
The canonical SMILES for methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate is COC(=O)C(C)C1C=C2C(C)=CCC(O)C2(C)CC1O.
What is the InChIKey of methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate?
The InChIKey is MMTVXFVXQBZFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-5-6-14(18)16(3)8-13(17)11(7-12(9)16)10(2)15(19)20-4/h5,7,10-11,13-14,17-18H,6,8H2,1-4H3.
What are the key properties of methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate?
methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate has a molecular weight of 280.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dihydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 162939018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).