(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

C23H25NO7 — CID 162808752

IUPAC(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCOc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2
InChIInChI=1S/C23H25NO7/c1-23(2,27)19-9-15-16(31-19)10-17-20(22(15)29-3)21(26)14(18(11-25)30-17)8-12-4-6-13(24-28)7-5-12/h4-7,10,19,24-25,27-28H,8-9,11H2,1-3H3/t19-/m0/s1
InChIKeyGZZHJDUMKRFIPD-IBGZPJMESA-N
MW427.45 g/mol
LogP2.76
Rot. Bonds6

About (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one

(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one (PubChem CID 162808752) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
PubChem CID162808752
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILESCOc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2
InChIInChI=1S/C23H25NO7/c1-23(2,27)19-9-15-16(31-19)10-17-20(22(15)29-3)21(26)14(18(11-25)30-17)8-12-4-6-13(24-28)7-5-12/h4-7,10,19,24-25,27-28H,8-9,11H2,1-3H3/t19-/m0/s1
InChIKeyGZZHJDUMKRFIPD-IBGZPJMESA-N
XLogP2.76
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-cyclopentyloxy-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163064844
7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 5087850
bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol
CID 139074003
(2R)-4-cyclopentyloxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162826084
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
(2R)-7-(1-hydroxycyclohexyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163071478
2-[(3R)-3-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]propyl]guanidine
CID 162793500
[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate
CID 10765724
(2R)-2-(2-hydroxypropan-2-yl)-5,10-dimethoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 163055733
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(propoxymethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 10544684
(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
CID 162397225
4-methoxy-7-methyl-2-[2-(2,3,4,5,6-pentahydroxyhexylperoxy)propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163027014

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The IUPAC name of (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one (CID 162808752) is (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one.
What is the SMILES notation for (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The canonical SMILES for (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one is COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2.
What is the InChIKey of (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
The InChIKey is GZZHJDUMKRFIPD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO7/c1-23(2,27)19-9-15-16(31-19)10-17-20(22(15)29-3)21(26)14(18(11-25)30-17)8-12-4-6-13(24-28)7-5-12/h4-7,10,19,24-25,27-28H,8-9,11H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one?
(2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one has a molecular weight of 427.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-(hydroxyamino)phenyl]methyl]-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one is sourced from PubChem (CID 162808752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).