2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one

C20H21NO7 — CID 132572532

IUPAC2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one
SMILESO=c1c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)coc2ccc3ccccc3c12
InChIInChI=1S/C20H21NO7/c22-9-15(24)20(27)19(26)14(23)8-21-7-12-10-28-16-6-5-11-3-1-2-4-13(11)17(16)18(12)25/h1-7,10,14-15,19-20,22-24,26-27H,8-9H2/b21-7+/t14-,15+,19+,20+/m0/s1
InChIKeyGXRQSJTWQJKUTP-FYBJCSACSA-N
MW387.39 g/mol
LogP-0.20
Rot. Bonds7

About 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one

2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one (PubChem CID 132572532) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one.

Molecular Properties

Compound Name2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one
PubChem CID132572532
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one
SMILESO=c1c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)coc2ccc3ccccc3c12
InChIInChI=1S/C20H21NO7/c22-9-15(24)20(27)19(26)14(23)8-21-7-12-10-28-16-6-5-11-3-1-2-4-13(11)17(16)18(12)25/h1-7,10,14-15,19-20,22-24,26-27H,8-9H2/b21-7+/t14-,15+,19+,20+/m0/s1
InChIKeyGXRQSJTWQJKUTP-FYBJCSACSA-N
XLogP-0.20
TPSA143.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-6-[(3-hydroxynaphthalen-2-yl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 135823139
1-(3-methylbut-1-enyl)benzo[e][1]benzofuran
CID 173339815
benzo[e][1]benzofuran-1-ylmethanol
CID 13405240
(2R,3R,4R,5S)-6-[[4-(dimethylamino)phenyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 53381828
1-methylbenzo[e][1]benzofuran
CID 13085655
2-[(3E,5E)-hepta-1,3,5-trien-3-yl]benzo[f]chromen-1-one
CID 145204602
(2R,3R,4R,5S)-6-[(4-methoxyphenyl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 24774769
7-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,9,12,15,17,19,21-decaen-6-one
CID 101416325
1-prop-2-enylbenzo[e][1]benzofuran
CID 57196603
chloro(diphenyl)stannanylium;2-[(4-oxochromen-3-yl)methylideneamino]ethanolate
CID 72701504
(2-formyl-1-oxobenzo[f]chromen-9-yl) acetate
CID 13051038
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one?
The IUPAC name of 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one (CID 132572532) is 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one.
What is the SMILES notation for 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one?
The canonical SMILES for 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one is O=c1c(/C=N/C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)coc2ccc3ccccc3c12.
What is the InChIKey of 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one?
The InChIKey is GXRQSJTWQJKUTP-FYBJCSACSA-N. The full InChI is InChI=1S/C20H21NO7/c22-9-15(24)20(27)19(26)14(23)8-21-7-12-10-28-16-6-5-11-3-1-2-4-13(11)17(16)18(12)25/h1-7,10,14-15,19-20,22-24,26-27H,8-9H2/b21-7+/t14-,15+,19+,20+/m0/s1.
What are the key properties of 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one?
2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one has a molecular weight of 387.39 g/mol, XLogP of -0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]iminomethyl]benzo[f]chromen-1-one is sourced from PubChem (CID 132572532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).