(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol

C18H22NO4+ — CID 123610644

IUPAC(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol
SMILESC[N+]1(C)CC[C@@]23C4=C5C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3OC4=C(O)C1OC51
InChIInChI=1S/C18H21NO4/c1-19(2)6-5-18-9-3-4-11(20)17(18)23-15-12(18)8(7-10(9)19)14-16(22-14)13(15)21/h3-4,9-11,14,16-17,20H,5-7H2,1-2H3/p+1/t9-,10+,11-,14?,16?,17-,18-/m0/s1
InChIKeyJNFONHJVCCEVJT-FNYUNQQMSA-O
MW316.38 g/mol
LogP1.02
Rot. Bonds

About (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol

(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol (PubChem CID 123610644) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol.

Molecular Properties

Compound Name(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol
PubChem CID123610644
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol
SMILESC[N+]1(C)CC[C@@]23C4=C5C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3OC4=C(O)C1OC51
InChIInChI=1S/C18H21NO4/c1-19(2)6-5-18-9-3-4-11(20)17(18)23-15-12(18)8(7-10(9)19)14-16(22-14)13(15)21/h3-4,9-11,14,16-17,20H,5-7H2,1-2H3/p+1/t9-,10+,11-,14?,16?,17-,18-/m0/s1
InChIKeyJNFONHJVCCEVJT-FNYUNQQMSA-O
XLogP1.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol?
The IUPAC name of (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol (CID 123610644) is (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol.
What is the SMILES notation for (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol?
The canonical SMILES for (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol is C[N+]1(C)CC[C@@]23C4=C5C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3OC4=C(O)C1OC51.
What is the InChIKey of (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol?
The InChIKey is JNFONHJVCCEVJT-FNYUNQQMSA-O. The full InChI is InChI=1S/C18H21NO4/c1-19(2)6-5-18-9-3-4-11(20)17(18)23-15-12(18)8(7-10(9)19)14-16(22-14)13(15)21/h3-4,9-11,14,16-17,20H,5-7H2,1-2H3/p+1/t9-,10+,11-,14?,16?,17-,18-/m0/s1.
What are the key properties of (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol?
(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol has a molecular weight of 316.38 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol is sourced from PubChem (CID 123610644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).