CID 162402982

C20H22NO6+ — CID 162402982

IUPAC—
SMILESCC1(C)O[C@H]2O[C@H](C(=O)N3OC4[C+]=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H22NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-8,13-17,19H,10-11H2,1-2H3/q+1/t13?,14?,15-,16-,17+,19+/m0/s1
InChIKeyDPKMGHKIVMVKPP-KNAOHXEWSA-N
MW372.40 g/mol
LogP1.72
Rot. Bonds4

About CID 162402982

CID 162402982 (PubChem CID 162402982) has the molecular formula C20H22NO6+ and a molecular weight of 372.40 g/mol.

Molecular Properties

Compound NameCID 162402982
PubChem CID162402982
Molecular FormulaC20H22NO6+
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name—
SMILESCC1(C)O[C@H]2O[C@H](C(=O)N3OC4[C+]=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H22NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-8,13-17,19H,10-11H2,1-2H3/q+1/t13?,14?,15-,16-,17+,19+/m0/s1
InChIKeyDPKMGHKIVMVKPP-KNAOHXEWSA-N
XLogP1.72
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162402982?
The IUPAC name of CID 162402982 (CID 162402982) is not available.
What is the SMILES notation for CID 162402982?
The canonical SMILES for CID 162402982 is CC1(C)O[C@H]2O[C@H](C(=O)N3OC4[C+]=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of CID 162402982?
The InChIKey is DPKMGHKIVMVKPP-KNAOHXEWSA-N. The full InChI is InChI=1S/C20H22NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-8,13-17,19H,10-11H2,1-2H3/q+1/t13?,14?,15-,16-,17+,19+/m0/s1.
What are the key properties of CID 162402982?
CID 162402982 has a molecular weight of 372.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162402982 is sourced from PubChem (CID 162402982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).