(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid

C24H29NO7 — CID 40816521

IUPAC(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
SMILESCc1c(C)c2c(OCC(=O)N3CCC[C@H](C(=O)O)C3)cc3c(c2oc1=O)CCC(C)(C)O3
InChIInChI=1S/C24H29NO7/c1-13-14(2)23(29)31-21-16-7-8-24(3,4)32-17(16)10-18(20(13)21)30-12-19(26)25-9-5-6-15(11-25)22(27)28/h10,15H,5-9,11-12H2,1-4H3,(H,27,28)/t15-/m0/s1
InChIKeyUDDNIDULKWOHOE-HNNXBMFYSA-N
MW443.50 g/mol
LogP3.22
Rot. Bonds4

About (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid (PubChem CID 40816521) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
PubChem CID40816521
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
SMILESCc1c(C)c2c(OCC(=O)N3CCC[C@H](C(=O)O)C3)cc3c(c2oc1=O)CCC(C)(C)O3
InChIInChI=1S/C24H29NO7/c1-13-14(2)23(29)31-21-16-7-8-24(3,4)32-17(16)10-18(20(13)21)30-12-19(26)25-9-5-6-15(11-25)22(27)28/h10,15H,5-9,11-12H2,1-4H3,(H,27,28)/t15-/m0/s1
InChIKeyUDDNIDULKWOHOE-HNNXBMFYSA-N
XLogP3.22
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967747
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(3-benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 125395698
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
CID 4967718
N-(1-hydroxypropan-2-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 123132743
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-(3-methoxypropyl)acetamide
CID 162943608
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 7095211
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428278

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid (CID 40816521) is (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid is Cc1c(C)c2c(OCC(=O)N3CCC[C@H](C(=O)O)C3)cc3c(c2oc1=O)CCC(C)(C)O3.
What is the InChIKey of (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid?
The InChIKey is UDDNIDULKWOHOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-13-14(2)23(29)31-21-16-7-8-24(3,4)32-17(16)10-18(20(13)21)30-12-19(26)25-9-5-6-15(11-25)22(27)28/h10,15H,5-9,11-12H2,1-4H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 40816521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).