(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate

C24H30NO5+ — CID 58601418

IUPAC(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
SMILESCC(=O)Oc1c2c(c3ccccc3c1OC(=O)CC1CC[NH2+]CC1)OC(C)(C)CC2
InChIInChI=1S/C24H29NO5/c1-15(26)28-23-19-8-11-24(2,3)30-21(19)17-6-4-5-7-18(17)22(23)29-20(27)14-16-9-12-25-13-10-16/h4-7,16,25H,8-14H2,1-3H3/p+1
InChIKeyLTCFXFGMTQNFRN-UHFFFAOYSA-O
MW412.51 g/mol
LogP3.14
Rot. Bonds4

About (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate

(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate (PubChem CID 58601418) has the molecular formula C24H30NO5+ and a molecular weight of 412.51 g/mol. Its IUPAC name is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate.

Molecular Properties

Compound Name(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
PubChem CID58601418
Molecular FormulaC24H30NO5+
Molecular Weight412.51 g/mol
Exact Mass412.21
IUPAC Name(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate
SMILESCC(=O)Oc1c2c(c3ccccc3c1OC(=O)CC1CC[NH2+]CC1)OC(C)(C)CC2
InChIInChI=1S/C24H29NO5/c1-15(26)28-23-19-8-11-24(2,3)30-21(19)17-6-4-5-7-18(17)22(23)29-20(27)14-16-9-12-25-13-10-16/h4-7,16,25H,8-14H2,1-3H3/p+1
InChIKeyLTCFXFGMTQNFRN-UHFFFAOYSA-O
XLogP3.14
TPSA78.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) (2S)-2-amino-3-methoxypropanoate
CID 162236159
(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
(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
(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
[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
(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
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
CID 162656091
10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
CID 25108275
10,10-dimethyl-4-propyl-5,11-dioxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),13,15-hexaene
CID 10494099
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19023992
[2-(benzenesulfinylmethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 134872787

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate?
The IUPAC name of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate (CID 58601418) is (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate.
What is the SMILES notation for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate?
The canonical SMILES for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate is CC(=O)Oc1c2c(c3ccccc3c1OC(=O)CC1CC[NH2+]CC1)OC(C)(C)CC2.
What is the InChIKey of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate?
The InChIKey is LTCFXFGMTQNFRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29NO5/c1-15(26)28-23-19-8-11-24(2,3)30-21(19)17-6-4-5-7-18(17)22(23)29-20(27)14-16-9-12-25-13-10-16/h4-7,16,25H,8-14H2,1-3H3/p+1.
What are the key properties of (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate?
(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate has a molecular weight of 412.51 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl) 2-piperidin-1-ium-4-ylacetate is sourced from PubChem (CID 58601418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).