(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol

C17H17NO3 — CID 53494976

IUPAC(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol
SMILESOc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1NCC2
InChIInChI=1S/C17H17NO3/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20/h1-4,7-8,13,17-20H,5-6,9H2/t13-,17+/m0/s1
InChIKeyUTEYDINLSRZWDN-SUMWQHHRSA-N
MW283.33 g/mol
LogP2.14
Rot. Bonds

About (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol

(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol (PubChem CID 53494976) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol.

Molecular Properties

Compound Name(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol
PubChem CID53494976
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol
SMILESOc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1NCC2
InChIInChI=1S/C17H17NO3/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20/h1-4,7-8,13,17-20H,5-6,9H2/t13-,17+/m0/s1
InChIKeyUTEYDINLSRZWDN-SUMWQHHRSA-N
XLogP2.14
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol?
The IUPAC name of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol (CID 53494976) is (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol.
What is the SMILES notation for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol?
The canonical SMILES for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol is Oc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1NCC2.
What is the InChIKey of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol?
The InChIKey is UTEYDINLSRZWDN-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H17NO3/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20/h1-4,7-8,13,17-20H,5-6,9H2/t13-,17+/m0/s1.
What are the key properties of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol?
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol has a molecular weight of 283.33 g/mol, XLogP of 2.14, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol is sourced from PubChem (CID 53494976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).