(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H22O4 — CID 164620893

IUPAC(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1[C@H](O)[C@H]([C@](C)(O)CO)CC2
InChIInChI=1S/C14H22O4/c1-13-5-3-9(16)7-11(13)12(17)10(4-6-13)14(2,18)8-15/h7,10,12,15,17-18H,3-6,8H2,1-2H3/t10-,12-,13-,14-/m1/s1
InChIKeyXPAODYBHHJSDQM-FMKGYKFTSA-N
MW254.33 g/mol
LogP0.80
Rot. Bonds2

About (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 164620893) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID164620893
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1[C@H](O)[C@H]([C@](C)(O)CO)CC2
InChIInChI=1S/C14H22O4/c1-13-5-3-9(16)7-11(13)12(17)10(4-6-13)14(2,18)8-15/h7,10,12,15,17-18H,3-6,8H2,1-2H3/t10-,12-,13-,14-/m1/s1
InChIKeyXPAODYBHHJSDQM-FMKGYKFTSA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-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 (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 164620893) is (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C=C1[C@H](O)[C@H]([C@](C)(O)CO)CC2.
What is the InChIKey of (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XPAODYBHHJSDQM-FMKGYKFTSA-N. The full InChI is InChI=1S/C14H22O4/c1-13-5-3-9(16)7-11(13)12(17)10(4-6-13)14(2,18)8-15/h7,10,12,15,17-18H,3-6,8H2,1-2H3/t10-,12-,13-,14-/m1/s1.
What are the key properties of (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 254.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-8-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 164620893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).