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

C11H14O2 — CID 736069

IUPAC(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3/t11-/m0/s1
InChIKeyDNHDRUMZDHWHKG-NSHDSACASA-N
MW178.23 g/mol
LogP2.04
Rot. Bonds

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

(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 736069) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID736069
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C=C1CCCC2=O
InChIInChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3/t11-/m0/s1
InChIKeyDNHDRUMZDHWHKG-NSHDSACASA-N
XLogP2.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 736069) is (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C[C@]12CCC(=O)C=C1CCCC2=O.
What is the InChIKey of (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is DNHDRUMZDHWHKG-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3/t11-/m0/s1.
What are the key properties of (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 178.23 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 736069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).