(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione

C15H22O3 — CID 52936973

IUPAC(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@H](O)[C@@]2(C)C(=O)CC1
InChIInChI=1S/C15H22O3/c1-8(2)10-7-12(17)15(4)11(16)6-5-9(3)13(15)14(10)18/h8,10,12,17H,5-7H2,1-4H3/t10-,12-,15+/m0/s1
InChIKeyNMZVEZTUCAUFCR-ITDIGPHOSA-N
MW250.34 g/mol
LogP2.28
Rot. Bonds1

About (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione

(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione (PubChem CID 52936973) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione.

Molecular Properties

Compound Name(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione
PubChem CID52936973
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@H](O)[C@@]2(C)C(=O)CC1
InChIInChI=1S/C15H22O3/c1-8(2)10-7-12(17)15(4)11(16)6-5-9(3)13(15)14(10)18/h8,10,12,17H,5-7H2,1-4H3/t10-,12-,15+/m0/s1
InChIKeyNMZVEZTUCAUFCR-ITDIGPHOSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione?
The IUPAC name of (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione (CID 52936973) is (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione.
What is the SMILES notation for (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione?
The canonical SMILES for (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione is CC1=C2C(=O)[C@H](C(C)C)C[C@H](O)[C@@]2(C)C(=O)CC1.
What is the InChIKey of (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione?
The InChIKey is NMZVEZTUCAUFCR-ITDIGPHOSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)10-7-12(17)15(4)11(16)6-5-9(3)13(15)14(10)18/h8,10,12,17H,5-7H2,1-4H3/t10-,12-,15+/m0/s1.
What are the key properties of (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione?
(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione has a molecular weight of 250.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione is sourced from PubChem (CID 52936973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).