4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate

C28H34N2O11 — CID 163144428

IUPAC4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate
SMILESCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)C(OOCC(O)C(O)(C[NH+]1C([O-])=CC2=NC=CC21)C(O)C(O)CO)C3
InChIInChI=1S/C28H34N2O11/c1-14-6-19(32)16-7-15-8-24(27(2,3)40-21(15)10-22(16)39-14)41-38-12-23(34)28(37,26(36)20(33)11-31)13-30-18-4-5-29-17(18)9-25(30)35/h4-7,9-10,18,20,23-24,26,31,33-37H,8,11-13H2,1-3H3
InChIKeyKZOYXOGXJFPMHB-UHFFFAOYSA-N
MW574.58 g/mol
LogP-2.63
Rot. Bonds10

About 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate

4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate (PubChem CID 163144428) has the molecular formula C28H34N2O11 and a molecular weight of 574.58 g/mol. Its IUPAC name is 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate.

Molecular Properties

Compound Name4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate
PubChem CID163144428
Molecular FormulaC28H34N2O11
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate
SMILESCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)C(OOCC(O)C(O)(C[NH+]1C([O-])=CC2=NC=CC21)C(O)C(O)CO)C3
InChIInChI=1S/C28H34N2O11/c1-14-6-19(32)16-7-15-8-24(27(2,3)40-21(15)10-22(16)39-14)41-38-12-23(34)28(37,26(36)20(33)11-31)13-30-18-4-5-29-17(18)9-25(30)35/h4-7,9-10,18,20,23-24,26,31,33-37H,8,11-13H2,1-3H3
InChIKeyKZOYXOGXJFPMHB-UHFFFAOYSA-N
XLogP-2.63
TPSA198.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate?
The IUPAC name of 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate (CID 163144428) is 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate.
What is the SMILES notation for 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate?
The canonical SMILES for 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate is Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)C(OOCC(O)C(O)(C[NH+]1C([O-])=CC2=NC=CC21)C(O)C(O)CO)C3.
What is the InChIKey of 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate?
The InChIKey is KZOYXOGXJFPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O11/c1-14-6-19(32)16-7-15-8-24(27(2,3)40-21(15)10-22(16)39-14)41-38-12-23(34)28(37,26(36)20(33)11-31)13-30-18-4-5-29-17(18)9-25(30)35/h4-7,9-10,18,20,23-24,26,31,33-37H,8,11-13H2,1-3H3.
What are the key properties of 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate?
4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate has a molecular weight of 574.58 g/mol, XLogP of -2.63, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5-tetrahydroxy-2-[1-hydroxy-2-[(2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl)peroxy]ethyl]pentyl]-3a,4-dihydropyrrolo[3,2-b]pyrrol-4-ium-5-olate is sourced from PubChem (CID 163144428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).