[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C27H29NO9 — CID 102265969

IUPAC[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESNCCCCCc1ccc2c(c1)C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2
InChIInChI=1S/C27H29NO9/c28-7-3-1-2-4-14-5-6-22-15(8-14)13-23(26(36-22)16-9-18(29)24(33)19(30)10-16)37-27(35)17-11-20(31)25(34)21(32)12-17/h5-6,8-12,23,26,29-34H,1-4,7,13,28H2/t23-,26+/m0/s1
InChIKeyVCYKQLTZDYIHAA-JYFHCDHNSA-N
MW511.53 g/mol
LogP3.49
Rot. Bonds8

About [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 102265969) has the molecular formula C27H29NO9 and a molecular weight of 511.53 g/mol. Its IUPAC name is [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID102265969
Molecular FormulaC27H29NO9
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Name[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESNCCCCCc1ccc2c(c1)C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2
InChIInChI=1S/C27H29NO9/c28-7-3-1-2-4-14-5-6-22-15(8-14)13-23(26(36-22)16-9-18(29)24(33)19(30)10-16)37-27(35)17-11-20(31)25(34)21(32)12-17/h5-6,8-12,23,26,29-34H,1-4,7,13,28H2/t23-,26+/m0/s1
InChIKeyVCYKQLTZDYIHAA-JYFHCDHNSA-N
XLogP3.49
TPSA182.93 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 53.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 102265969) is [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is NCCCCCc1ccc2c(c1)C[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2.
What is the InChIKey of [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is VCYKQLTZDYIHAA-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H29NO9/c28-7-3-1-2-4-14-5-6-22-15(8-14)13-23(26(36-22)16-9-18(29)24(33)19(30)10-16)37-27(35)17-11-20(31)25(34)21(32)12-17/h5-6,8-12,23,26,29-34H,1-4,7,13,28H2/t23-,26+/m0/s1.
What are the key properties of [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 511.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-(5-aminopentyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102265969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).