(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate

C17H21I3O10 — CID 146232066

IUPAC(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate
SMILESO=C(OCc1cc(I)cc(I)c1I)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C17H21I3O10/c18-6-1-5(10(20)7(19)2-6)4-29-17(28)30-9-3-8(21)11(22)13(24)15(26)16(27)14(25)12(9)23/h1-2,8-9,11-16,21-27H,3-4H2
InChIKeyWRNQMCHXRLLBLD-UHFFFAOYSA-N
MW766.06 g/mol
LogP-0.55
Rot. Bonds3

About (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate

(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate (PubChem CID 146232066) has the molecular formula C17H21I3O10 and a molecular weight of 766.06 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate.

Molecular Properties

Compound Name(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate
PubChem CID146232066
Molecular FormulaC17H21I3O10
Molecular Weight766.06 g/mol
Exact Mass765.83
IUPAC Name(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate
SMILESO=C(OCc1cc(I)cc(I)c1I)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C17H21I3O10/c18-6-1-5(10(20)7(19)2-6)4-29-17(28)30-9-3-8(21)11(22)13(24)15(26)16(27)14(25)12(9)23/h1-2,8-9,11-16,21-27H,3-4H2
InChIKeyWRNQMCHXRLLBLD-UHFFFAOYSA-N
XLogP-0.55
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.06
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate?
The IUPAC name of (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate (CID 146232066) is (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate.
What is the SMILES notation for (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate?
The canonical SMILES for (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate is O=C(OCc1cc(I)cc(I)c1I)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate?
The InChIKey is WRNQMCHXRLLBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21I3O10/c18-6-1-5(10(20)7(19)2-6)4-29-17(28)30-9-3-8(21)11(22)13(24)15(26)16(27)14(25)12(9)23/h1-2,8-9,11-16,21-27H,3-4H2.
What are the key properties of (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate?
(2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate has a molecular weight of 766.06 g/mol, XLogP of -0.55, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6,7,8-heptahydroxycyclononyl) (2,3,5-triiodophenyl)methyl carbonate is sourced from PubChem (CID 146232066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).