(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one

C19H33NO4 — CID 143148889

IUPAC(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one
SMILESCNC(C)C(=O)C(CO)[C@H](O)[C@@]1(C)C2CC[C@H](C)C[C@H]2C=C[C@@H]1O
InChIInChI=1S/C19H33NO4/c1-11-5-7-15-13(9-11)6-8-16(22)19(15,3)18(24)14(10-21)17(23)12(2)20-4/h6,8,11-16,18,20-22,24H,5,7,9-10H2,1-4H3/t11-,12?,13+,14?,15?,16-,18-,19-/m0/s1
InChIKeyRJTBPDOGNJZDGM-GLAMNMKDSA-N
MW339.48 g/mol
LogP1.12
Rot. Bonds6

About (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one

(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one (PubChem CID 143148889) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one.

Molecular Properties

Compound Name(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one
PubChem CID143148889
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one
SMILESCNC(C)C(=O)C(CO)[C@H](O)[C@@]1(C)C2CC[C@H](C)C[C@H]2C=C[C@@H]1O
InChIInChI=1S/C19H33NO4/c1-11-5-7-15-13(9-11)6-8-16(22)19(15,3)18(24)14(10-21)17(23)12(2)20-4/h6,8,11-16,18,20-22,24H,5,7,9-10H2,1-4H3/t11-,12?,13+,14?,15?,16-,18-,19-/m0/s1
InChIKeyRJTBPDOGNJZDGM-GLAMNMKDSA-N
XLogP1.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[1-(2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-5-methylpyrrolidin-3-one
CID 143148922
2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one
CID 102571672
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-2-one
CID 101347611
2-[(3-methylcyclopentyl)methylamino]propanoic acid
CID 107411961
(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
CID 101109651
ethyl (1S,2S,4aR,6R,8aR)-2-(methoxymethoxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 101097583
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione
CID 54726680
1-(1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
CID 75058552
5-methyl-2-(1-methylcyclopropyl)cyclohexan-1-ol
CID 130125033
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
CID 1426622
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one?
The IUPAC name of (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one (CID 143148889) is (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one.
What is the SMILES notation for (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one?
The canonical SMILES for (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one is CNC(C)C(=O)C(CO)[C@H](O)[C@@]1(C)C2CC[C@H](C)C[C@H]2C=C[C@@H]1O.
What is the InChIKey of (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one?
The InChIKey is RJTBPDOGNJZDGM-GLAMNMKDSA-N. The full InChI is InChI=1S/C19H33NO4/c1-11-5-7-15-13(9-11)6-8-16(22)19(15,3)18(24)14(10-21)17(23)12(2)20-4/h6,8,11-16,18,20-22,24H,5,7,9-10H2,1-4H3/t11-,12?,13+,14?,15?,16-,18-,19-/m0/s1.
What are the key properties of (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one?
(1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one has a molecular weight of 339.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2S,4aS,6S)-2-hydroxy-1,6-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)-4-(methylamino)pentan-3-one is sourced from PubChem (CID 143148889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).