(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C27H26BrNO6 — CID 129155806

IUPAC(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCCCCOc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H26BrNO6/c1-2-3-13-34-19-14-20-23(29-15-19)26(33)24(30)21(25(31)32)22(16-7-5-4-6-8-16)27(26,35-20)17-9-11-18(28)12-10-17/h4-12,14-15,21-22,24,30,33H,2-3,13H2,1H3,(H,31,32)/t21-,22-,24-,26+,27+/m1/s1
InChIKeyPCQKMLPZGUKCEI-PXIJUOARSA-N
MW540.41 g/mol
LogP4.36
Rot. Bonds7

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129155806) has the molecular formula C27H26BrNO6 and a molecular weight of 540.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129155806
Molecular FormulaC27H26BrNO6
Molecular Weight540.41 g/mol
Exact Mass539.09
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCCCCOc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H26BrNO6/c1-2-3-13-34-19-14-20-23(29-15-19)26(33)24(30)21(25(31)32)22(16-7-5-4-6-8-16)27(26,35-20)17-9-11-18(28)12-10-17/h4-12,14-15,21-22,24,30,33H,2-3,13H2,1H3,(H,31,32)/t21-,22-,24-,26+,27+/m1/s1
InChIKeyPCQKMLPZGUKCEI-PXIJUOARSA-N
XLogP4.36
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129155806) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is CCCCOc1cnc2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)O)[C@@H](O)[C@@]21O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is PCQKMLPZGUKCEI-PXIJUOARSA-N. The full InChI is InChI=1S/C27H26BrNO6/c1-2-3-13-34-19-14-20-23(29-15-19)26(33)24(30)21(25(31)32)22(16-7-5-4-6-8-16)27(26,35-20)17-9-11-18(28)12-10-17/h4-12,14-15,21-22,24,30,33H,2-3,13H2,1H3,(H,31,32)/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 540.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-butoxy-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129155806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).