[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate

C23H29NO8 — CID 78131084

IUPAC[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OCOC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C23H29NO8/c1-12(2)24(13(3)4)23(29)31-11-30-21-10-16-18(27)8-15(25)9-20(16)32-22(21)14-5-6-17(26)19(28)7-14/h5-9,12-13,21-22,25-28H,10-11H2,1-4H3
InChIKeyZYKRLDODEICJRI-UHFFFAOYSA-N
MW447.48 g/mol
LogP3.78
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate (PubChem CID 78131084) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
PubChem CID78131084
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OCOC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C23H29NO8/c1-12(2)24(13(3)4)23(29)31-11-30-21-10-16-18(27)8-15(25)9-20(16)32-22(21)14-5-6-17(26)19(28)7-14/h5-9,12-13,21-22,25-28H,10-11H2,1-4H3
InChIKeyZYKRLDODEICJRI-UHFFFAOYSA-N
XLogP3.78
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
2-(3,4-dihydroxyphenyl)-3-phenylmethoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 22229404
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771
2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 24814100
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol
CID 45277412
bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate
CID 141421480
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate (CID 78131084) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OCOC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)C(C)C.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate?
The InChIKey is ZYKRLDODEICJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8/c1-12(2)24(13(3)4)23(29)31-11-30-21-10-16-18(27)8-15(25)9-20(16)32-22(21)14-5-6-17(26)19(28)7-14/h5-9,12-13,21-22,25-28H,10-11H2,1-4H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate?
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate has a molecular weight of 447.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 78131084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).