(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione

C25H23NO7 — CID 140603946

IUPAC(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
SMILESC[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)c2c(O)c1OC(=O)/C=C\C(=O)O2
InChIInChI=1S/C25H23NO7/c1-14(11-16-7-4-6-15-5-2-3-8-17(15)16)26-13-20(28)18-12-19(27)25-23(31)24(18)32-21(29)9-10-22(30)33-25/h2-10,12,14,20,26-28,31H,11,13H2,1H3/b10-9-/t14-,20+/m0/s1
InChIKeyDZZAECXRZICXHV-WLQQGUILSA-N
MW449.46 g/mol
LogP2.89
Rot. Bonds6

About (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione

(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione (PubChem CID 140603946) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione.

Molecular Properties

Compound Name(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
PubChem CID140603946
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
SMILESC[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)c2c(O)c1OC(=O)/C=C\C(=O)O2
InChIInChI=1S/C25H23NO7/c1-14(11-16-7-4-6-15-5-2-3-8-17(15)16)26-13-20(28)18-12-19(27)25-23(31)24(18)32-21(29)9-10-22(30)33-25/h2-10,12,14,20,26-28,31H,11,13H2,1H3/b10-9-/t14-,20+/m0/s1
InChIKeyDZZAECXRZICXHV-WLQQGUILSA-N
XLogP2.89
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione with MolForge

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Related Compounds

5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67538447
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67539129
4-[(1-naphthalen-1-ylpropan-2-ylamino)methyl]phenol
CID 129056722
4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]naphthalen-1-ol
CID 163749959
(2R)-N-methyl-1-naphthalen-1-ylpropan-2-amine
CID 142942326
4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
CID 129056721
3-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]phenol
CID 129056709
1-(4-fluoro-2-methylphenyl)-2-naphthalen-1-ylethanol
CID 65149639
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931

Frequently Asked Questions

What is the IUPAC name of (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The IUPAC name of (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione (CID 140603946) is (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione.
What is the SMILES notation for (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The canonical SMILES for (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione is C[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)c2c(O)c1OC(=O)/C=C\C(=O)O2.
What is the InChIKey of (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The InChIKey is DZZAECXRZICXHV-WLQQGUILSA-N. The full InChI is InChI=1S/C25H23NO7/c1-14(11-16-7-4-6-15-5-2-3-8-17(15)16)26-13-20(28)18-12-19(27)25-23(31)24(18)32-21(29)9-10-22(30)33-25/h2-10,12,14,20,26-28,31H,11,13H2,1H3/b10-9-/t14-,20+/m0/s1.
What are the key properties of (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione has a molecular weight of 449.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione is sourced from PubChem (CID 140603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).