(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C13H18O3 — CID 12939570

IUPAC(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCOC[C@@]12CCC(=O)C(C)=C1CCCC2=O
InChIInChI=1S/C13H18O3/c1-9-10-4-3-5-12(15)13(10,8-16-2)7-6-11(9)14/h3-8H2,1-2H3/t13-/m0/s1
InChIKeyAXNAGBVZYAQNBN-ZDUSSCGKSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds2

About (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 12939570) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID12939570
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCOC[C@@]12CCC(=O)C(C)=C1CCCC2=O
InChIInChI=1S/C13H18O3/c1-9-10-4-3-5-12(15)13(10,8-16-2)7-6-11(9)14/h3-8H2,1-2H3/t13-/m0/s1
InChIKeyAXNAGBVZYAQNBN-ZDUSSCGKSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 12939570) is (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is COC[C@@]12CCC(=O)C(C)=C1CCCC2=O.
What is the InChIKey of (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is AXNAGBVZYAQNBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-10-4-3-5-12(15)13(10,8-16-2)7-6-11(9)14/h3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 222.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 12939570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).