[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate

C27H27NO9 — CID 89120860

IUPAC[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CC3(C)C=C(C#N)C(=O)C(C)(C)C3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C27H27NO9/c1-12-5-14(8-16(29)20(12)32)24(35)36-19-10-27(4)9-15(11-28)23(34)26(2,3)25(27)37-22(19)13-6-17(30)21(33)18(31)7-13/h5-9,19,22,25,29-33H,10H2,1-4H3/t19-,22-,25?,27?/m0/s1
InChIKeyQGZMPKVKRZNQOQ-PDPJLDCLSA-N
MW509.51 g/mol
LogP3.64
Rot. Bonds3

About [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate

[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate (PubChem CID 89120860) has the molecular formula C27H27NO9 and a molecular weight of 509.51 g/mol. Its IUPAC name is [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
PubChem CID89120860
Molecular FormulaC27H27NO9
Molecular Weight509.51 g/mol
Exact Mass509.17
IUPAC Name[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)O[C@H]2CC3(C)C=C(C#N)C(=O)C(C)(C)C3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C27H27NO9/c1-12-5-14(8-16(29)20(12)32)24(35)36-19-10-27(4)9-15(11-28)23(34)26(2,3)25(27)37-22(19)13-6-17(30)21(33)18(31)7-13/h5-9,19,22,25,29-33H,10H2,1-4H3/t19-,22-,25?,27?/m0/s1
InChIKeyQGZMPKVKRZNQOQ-PDPJLDCLSA-N
XLogP3.64
TPSA177.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate?
The IUPAC name of [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate (CID 89120860) is [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate is Cc1cc(C(=O)O[C@H]2CC3(C)C=C(C#N)C(=O)C(C)(C)C3O[C@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O.
What is the InChIKey of [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate?
The InChIKey is QGZMPKVKRZNQOQ-PDPJLDCLSA-N. The full InChI is InChI=1S/C27H27NO9/c1-12-5-14(8-16(29)20(12)32)24(35)36-19-10-27(4)9-15(11-28)23(34)26(2,3)25(27)37-22(19)13-6-17(30)21(33)18(31)7-13/h5-9,19,22,25,29-33H,10H2,1-4H3/t19-,22-,25?,27?/m0/s1.
What are the key properties of [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate?
[(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate has a molecular weight of 509.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-cyano-4a,8,8-trimethyl-7-oxo-2-(3,4,5-trihydroxyphenyl)-2,3,4,8a-tetrahydrochromen-3-yl] 3,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 89120860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).