(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

C23H21NO4 — CID 102078885

IUPAC(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESC=C[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3
InChIInChI=1S/C23H21NO4/c1-2-22(25)16-10-6-11-17(27-14-15-8-4-3-5-9-15)19(16)21-20-18(28-24-21)12-7-13-23(20,22)26/h2-6,8-11,25-26H,1,7,12-14H2/t22-,23+/m0/s1
InChIKeyFIDVFOSVZWYONH-XZOQPEGZSA-N
MW375.42 g/mol
LogP3.83
Rot. Bonds4

About (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (PubChem CID 102078885) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.

Molecular Properties

Compound Name(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
PubChem CID102078885
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESC=C[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3
InChIInChI=1S/C23H21NO4/c1-2-22(25)16-10-6-11-17(27-14-15-8-4-3-5-9-15)19(16)21-20-18(28-24-21)12-7-13-23(20,22)26/h2-6,8-11,25-26H,1,7,12-14H2/t22-,23+/m0/s1
InChIKeyFIDVFOSVZWYONH-XZOQPEGZSA-N
XLogP3.83
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The IUPAC name of (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (CID 102078885) is (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.
What is the SMILES notation for (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The canonical SMILES for (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is C=C[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3.
What is the InChIKey of (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The InChIKey is FIDVFOSVZWYONH-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21NO4/c1-2-22(25)16-10-6-11-17(27-14-15-8-4-3-5-9-15)19(16)21-20-18(28-24-21)12-7-13-23(20,22)26/h2-6,8-11,25-26H,1,7,12-14H2/t22-,23+/m0/s1.
What are the key properties of (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
(8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol has a molecular weight of 375.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-8-ethenyl-3-phenylmethoxy-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is sourced from PubChem (CID 102078885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).