[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate

C19H15NO6 — CID 19000563

IUPAC[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
SMILESNC(=O)OC1Cc2c3c(cc(CO)c2C1O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H15NO6/c20-19(25)26-13-6-11-14(18(13)24)8(7-21)5-12-15(11)17(23)10-4-2-1-3-9(10)16(12)22/h1-5,13,18,21,24H,6-7H2,(H2,20,25)
InChIKeyDJNZKZMJLDJNGR-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.01
Rot. Bonds2

About [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate

[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate (PubChem CID 19000563) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate.

Molecular Properties

Compound Name[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
PubChem CID19000563
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
SMILESNC(=O)OC1Cc2c3c(cc(CO)c2C1O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H15NO6/c20-19(25)26-13-6-11-14(18(13)24)8(7-21)5-12-15(11)17(23)10-4-2-1-3-9(10)16(12)22/h1-5,13,18,21,24H,6-7H2,(H2,20,25)
InChIKeyDJNZKZMJLDJNGR-UHFFFAOYSA-N
XLogP1.01
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
CID 19000615
2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
CID 67808415
[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate
CID 19000697
(2,3-dihydroxy-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl)methyl carbamate
CID 54383146
[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
CID 19000665
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1-hydroxy-3-(hydroxymethyl)-2-(3-oxobutyl)anthracene-9,10-dione
CID 86122272
10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione
CID 10742987
anthracene-9,10-dione;carbamic acid
CID 70556478
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[(1R,2S)-7-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl] carbamate
CID 134294937
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate?
The IUPAC name of [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate (CID 19000563) is [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate.
What is the SMILES notation for [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate?
The canonical SMILES for [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate is NC(=O)OC1Cc2c3c(cc(CO)c2C1O)C(=O)c1ccccc1C3=O.
What is the InChIKey of [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate?
The InChIKey is DJNZKZMJLDJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c20-19(25)26-13-6-11-14(18(13)24)8(7-21)5-12-15(11)17(23)10-4-2-1-3-9(10)16(12)22/h1-5,13,18,21,24H,6-7H2,(H2,20,25).
What are the key properties of [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate?
[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate has a molecular weight of 353.33 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate is sourced from PubChem (CID 19000563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).