(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol

C15H17NO2 — CID 71219985

IUPAC(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol
SMILESOC1=CC2N[C@@H](C3=CCCC=C3)C=C(O)[C@H]2C=C1
InChIInChI=1S/C15H17NO2/c17-11-6-7-12-14(8-11)16-13(9-15(12)18)10-4-2-1-3-5-10/h2,4-9,12-14,16-18H,1,3H2/t12-,13+,14?/m0/s1
InChIKeyOEZBIGCBBKJGPS-WLDKUNSKSA-N
MW243.31 g/mol
LogP2.67
Rot. Bonds1

About (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol

(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol (PubChem CID 71219985) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol.

Molecular Properties

Compound Name(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol
PubChem CID71219985
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol
SMILESOC1=CC2N[C@@H](C3=CCCC=C3)C=C(O)[C@H]2C=C1
InChIInChI=1S/C15H17NO2/c17-11-6-7-12-14(8-11)16-13(9-15(12)18)10-4-2-1-3-5-10/h2,4-9,12-14,16-18H,1,3H2/t12-,13+,14?/m0/s1
InChIKeyOEZBIGCBBKJGPS-WLDKUNSKSA-N
XLogP2.67
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol?
The IUPAC name of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol (CID 71219985) is (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol.
What is the SMILES notation for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol?
The canonical SMILES for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol is OC1=CC2N[C@@H](C3=CCCC=C3)C=C(O)[C@H]2C=C1.
What is the InChIKey of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol?
The InChIKey is OEZBIGCBBKJGPS-WLDKUNSKSA-N. The full InChI is InChI=1S/C15H17NO2/c17-11-6-7-12-14(8-11)16-13(9-15(12)18)10-4-2-1-3-5-10/h2,4-9,12-14,16-18H,1,3H2/t12-,13+,14?/m0/s1.
What are the key properties of (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol?
(2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol has a molecular weight of 243.31 g/mol, XLogP of 2.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS)-2-cyclohexa-1,5-dien-1-yl-1,2,4a,8a-tetrahydroquinoline-4,7-diol is sourced from PubChem (CID 71219985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).