(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol

C24H33NO6 — CID 155995010

IUPAC(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol
SMILESCOc1cccc(CN2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C24H33NO6/c1-30-19-10-6-7-17(13-19)14-25-12-5-4-9-18-8-2-3-11-22(18)31-16-21(27)24(29)23(28)20(26)15-25/h2-3,6-8,10-11,13,20-21,23-24,26-29H,4-5,9,12,14-16H2,1H3/t20-,21+,23+,24+/m0/s1
InChIKeyRGUWVEKXCMSHBX-XWVZOOPGSA-N
MW431.53 g/mol
LogP1.36
Rot. Bonds3

About (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol

(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol (PubChem CID 155995010) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol.

Molecular Properties

Compound Name(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol
PubChem CID155995010
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol
SMILESCOc1cccc(CN2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C24H33NO6/c1-30-19-10-6-7-17(13-19)14-25-12-5-4-9-18-8-2-3-11-22(18)31-16-21(27)24(29)23(28)20(26)15-25/h2-3,6-8,10-11,13,20-21,23-24,26-29H,4-5,9,12,14-16H2,1H3/t20-,21+,23+,24+/m0/s1
InChIKeyRGUWVEKXCMSHBX-XWVZOOPGSA-N
XLogP1.36
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol?
The IUPAC name of (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol (CID 155995010) is (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol.
What is the SMILES notation for (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol?
The canonical SMILES for (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol is COc1cccc(CN2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C2)c1.
What is the InChIKey of (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol?
The InChIKey is RGUWVEKXCMSHBX-XWVZOOPGSA-N. The full InChI is InChI=1S/C24H33NO6/c1-30-19-10-6-7-17(13-19)14-25-12-5-4-9-18-8-2-3-11-22(18)31-16-21(27)24(29)23(28)20(26)15-25/h2-3,6-8,10-11,13,20-21,23-24,26-29H,4-5,9,12,14-16H2,1H3/t20-,21+,23+,24+/m0/s1.
What are the key properties of (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol?
(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol has a molecular weight of 431.53 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol is sourced from PubChem (CID 155995010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).