(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate

C21H25NO6 — CID 162236159

IUPAC(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
SMILESCOC[C@H](N)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2
InChIInChI=1S/C21H25NO6/c1-12(23)26-19-15-9-10-21(2,3)28-17(15)13-7-5-6-8-14(13)18(19)27-20(24)16(22)11-25-4/h5-8,16H,9-11,22H2,1-4H3/t16-/m0/s1
InChIKeyHXVALOIBLPORBI-INIZCTEOSA-N
MW387.43 g/mol
LogP2.75
Rot. Bonds5

About (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate (PubChem CID 162236159) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate.

Molecular Properties

Compound Name(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
PubChem CID162236159
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate
SMILESCOC[C@H](N)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2
InChIInChI=1S/C21H25NO6/c1-12(23)26-19-15-9-10-21(2,3)28-17(15)13-7-5-6-8-14(13)18(19)27-20(24)16(22)11-25-4/h5-8,16H,9-11,22H2,1-4H3/t16-/m0/s1
InChIKeyHXVALOIBLPORBI-INIZCTEOSA-N
XLogP2.75
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-amino-3-methylpentanoate;(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;chloride;hydrochloride
CID 162043840
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
CID 58601418
(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) 2-[chloro(ethyl)amino]-2-methylpropanoate
CID 143187483
acetyl acetate;(6-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl) acetate;2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 161074046
(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91188107
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
CID 162656091
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
(2R)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-2-methylbutan-1-one
CID 163193364
(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134723840
[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 11726894
[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 12991922
2-amino-3-methoxy-1-naphthalen-2-ylpropan-1-one
CID 116594058

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate?
The IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate (CID 162236159) is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate.
What is the SMILES notation for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate?
The canonical SMILES for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate is COC[C@H](N)C(=O)Oc1c(OC(C)=O)c2c(c3ccccc13)OC(C)(C)CC2.
What is the InChIKey of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate?
The InChIKey is HXVALOIBLPORBI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO6/c1-12(23)26-19-15-9-10-21(2,3)28-17(15)13-7-5-6-8-14(13)18(19)27-20(24)16(22)11-25-4/h5-8,16H,9-11,22H2,1-4H3/t16-/m0/s1.
What are the key properties of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate?
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate has a molecular weight of 387.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) (2S)-2-amino-3-methoxypropanoate is sourced from PubChem (CID 162236159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).