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

C24H23NO4 — CID 16663863

IUPAC(8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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=CC[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3
InChIInChI=1S/C24H23NO4/c1-2-13-23(26)17-10-6-11-18(28-15-16-8-4-3-5-9-16)20(17)22-21-19(29-25-22)12-7-14-24(21,23)27/h2-6,8-11,26-27H,1,7,12-15H2/t23-,24+/m0/s1
InChIKeyMZPBUHJYMHKRIW-BJKOFHAPSA-N
MW389.45 g/mol
LogP4.22
Rot. Bonds5

About (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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 16663863) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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 CID16663863
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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=CC[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3
InChIInChI=1S/C24H23NO4/c1-2-13-23(26)17-10-6-11-18(28-15-16-8-4-3-5-9-16)20(17)22-21-19(29-25-22)12-7-14-24(21,23)27/h2-6,8-11,26-27H,1,7,12-15H2/t23-,24+/m0/s1
InChIKeyMZPBUHJYMHKRIW-BJKOFHAPSA-N
XLogP4.22
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.22
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)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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 16663863) is (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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=CC[C@]1(O)c2cccc(OCc3ccccc3)c2-c2noc3c2[C@]1(O)CCC3.
What is the InChIKey of (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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 MZPBUHJYMHKRIW-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-13-23(26)17-10-6-11-18(28-15-16-8-4-3-5-9-16)20(17)22-21-19(29-25-22)12-7-14-24(21,23)27/h2-6,8-11,26-27H,1,7,12-15H2/t23-,24+/m0/s1.
What are the key properties of (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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)-3-phenylmethoxy-8-prop-2-enyl-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 389.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R)-3-phenylmethoxy-8-prop-2-enyl-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 16663863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).