(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione

C15H18O3 — CID 14262576

IUPAC(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCC1=C2C=C(C(C)C)C(=O)C[C@@]2(C)C=C(O)C1=O
InChIInChI=1S/C15H18O3/c1-8(2)10-5-11-9(3)14(18)13(17)7-15(11,4)6-12(10)16/h5,7-8,17H,6H2,1-4H3/t15-/m0/s1
InChIKeyXVKRAGCXZRUPEO-HNNXBMFYSA-N
MW246.31 g/mol
LogP2.89
Rot. Bonds1

About (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione

(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione (PubChem CID 14262576) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione.

Molecular Properties

Compound Name(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
PubChem CID14262576
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
SMILESCC1=C2C=C(C(C)C)C(=O)C[C@@]2(C)C=C(O)C1=O
InChIInChI=1S/C15H18O3/c1-8(2)10-5-11-9(3)14(18)13(17)7-15(11,4)6-12(10)16/h5,7-8,17H,6H2,1-4H3/t15-/m0/s1
InChIKeyXVKRAGCXZRUPEO-HNNXBMFYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione with MolForge

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Related Compounds

Taxodione
CID 73588
2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
Perezone
CID 92964
Rigidone
CID 642462
Argentone
CID 10824338
4-Hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 275527
Salviolone
CID 10355691
(8aS)-7-methoxy-8a-methyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10610431
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
CID 20055186
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one
CID 87459865
7-Hydroxy-1,1,4a,8-tetramethyl-3,4-dihydrophenanthrene-2,6-dione
CID 44347218
(1S,8aR)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione
CID 127027944

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The IUPAC name of (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione (CID 14262576) is (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione.
What is the SMILES notation for (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The canonical SMILES for (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione is CC1=C2C=C(C(C)C)C(=O)C[C@@]2(C)C=C(O)C1=O.
What is the InChIKey of (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
The InChIKey is XVKRAGCXZRUPEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8(2)10-5-11-9(3)14(18)13(17)7-15(11,4)6-12(10)16/h5,7-8,17H,6H2,1-4H3/t15-/m0/s1.
What are the key properties of (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione?
(8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione is sourced from PubChem (CID 14262576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).