(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione

C12H16O3 — CID 44512749

IUPAC(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione
SMILESC[C@@]12CCC(=O)C=C1[C@@](C)(O)CCC2=O
InChIInChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3/t11-,12+/m1/s1
InChIKeyOQEKJZFTTUNKRZ-NEPJUHHUSA-N
MW208.26 g/mol
LogP1.40
Rot. Bonds

About (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione

(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione (PubChem CID 44512749) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione
PubChem CID44512749
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione
SMILESC[C@@]12CCC(=O)C=C1[C@@](C)(O)CCC2=O
InChIInChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3/t11-,12+/m1/s1
InChIKeyOQEKJZFTTUNKRZ-NEPJUHHUSA-N
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The IUPAC name of (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione (CID 44512749) is (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione.
What is the SMILES notation for (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The canonical SMILES for (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione is C[C@@]12CCC(=O)C=C1[C@@](C)(O)CCC2=O.
What is the InChIKey of (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione?
The InChIKey is OQEKJZFTTUNKRZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione?
(4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione has a molecular weight of 208.26 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aR)-4-hydroxy-4,8a-dimethyl-2,3,7,8-tetrahydronaphthalene-1,6-dione is sourced from PubChem (CID 44512749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).