2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid

C16H20O6 — CID 134864786

IUPAC2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
SMILESCOC[C@@]12C(=O)C(OC)=CC(=O)[C@@H]1CC=C(C)[C@@H]2CC(=O)O
InChIInChI=1S/C16H20O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11H,5-6,8H2,1-3H3,(H,18,19)/t10-,11-,16+/m0/s1
InChIKeyMCOGXVHZWOOVND-XMZIXOGTSA-N
MW308.33 g/mol
LogP1.36
Rot. Bonds5

About 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid

2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid (PubChem CID 134864786) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
PubChem CID134864786
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
SMILESCOC[C@@]12C(=O)C(OC)=CC(=O)[C@@H]1CC=C(C)[C@@H]2CC(=O)O
InChIInChI=1S/C16H20O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11H,5-6,8H2,1-3H3,(H,18,19)/t10-,11-,16+/m0/s1
InChIKeyMCOGXVHZWOOVND-XMZIXOGTSA-N
XLogP1.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid (CID 134864786) is 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid is COC[C@@]12C(=O)C(OC)=CC(=O)[C@@H]1CC=C(C)[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid?
The InChIKey is MCOGXVHZWOOVND-XMZIXOGTSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-4-5-10-12(17)7-13(22-3)15(20)16(10,8-21-2)11(9)6-14(18)19/h4,7,10-11H,5-6,8H2,1-3H3,(H,18,19)/t10-,11-,16+/m0/s1.
What are the key properties of 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid?
2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid is sourced from PubChem (CID 134864786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).