(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C15H22O3 — CID 71524402

IUPAC(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)C=CC1=O
InChIInChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h5,7,11,16,18H,4,6,8-9H2,1-3H3/t11-,14+,15-/m0/s1
InChIKeyYUFPPXLSFYVMFY-GLQYFDAESA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds2

About (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one

(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 71524402) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID71524402
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)C=CC1=O
InChIInChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h5,7,11,16,18H,4,6,8-9H2,1-3H3/t11-,14+,15-/m0/s1
InChIKeyYUFPPXLSFYVMFY-GLQYFDAESA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 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 (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 71524402) is (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is CC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)C=CC1=O.
What is the InChIKey of (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is YUFPPXLSFYVMFY-GLQYFDAESA-N. The full InChI is InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h5,7,11,16,18H,4,6,8-9H2,1-3H3/t11-,14+,15-/m0/s1.
What are the key properties of (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 71524402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).