[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate

C20H17N3O7S — CID 19000697

IUPAC[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate
SMILESCOc1ccc2c(c1)C(=O)c1cc(CO)c3c(c1C2=O)CC(OS(C)(=O)=O)C3N=[N+]=[N-]
InChIInChI=1S/C20H17N3O7S/c1-29-10-3-4-11-12(6-10)19(25)14-5-9(8-24)16-13(17(14)20(11)26)7-15(18(16)22-23-21)30-31(2,27)28/h3-6,15,18,24H,7-8H2,1-2H3
InChIKeyMRVXPKNTPGDBAH-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.22
Rot. Bonds5

About [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate

[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate (PubChem CID 19000697) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate
PubChem CID19000697
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate
SMILESCOc1ccc2c(c1)C(=O)c1cc(CO)c3c(c1C2=O)CC(OS(C)(=O)=O)C3N=[N+]=[N-]
InChIInChI=1S/C20H17N3O7S/c1-29-10-3-4-11-12(6-10)19(25)14-5-9(8-24)16-13(17(14)20(11)26)7-15(18(16)22-23-21)30-31(2,27)28/h3-6,15,18,24H,7-8H2,1-2H3
InChIKeyMRVXPKNTPGDBAH-UHFFFAOYSA-N
XLogP2.22
TPSA155.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-azido-4-(hydroxymethyl)-9-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate;methylcarbamic acid
CID 19000665
2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
CID 67808415
[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
CID 19000563
[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
CID 19000615
[(1R,2S,4R)-4-azido-2-(4-methoxyphenyl)cyclohexyl] methanesulfonate
CID 10064893
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
(2Z)-2-(hydroxymethylidene)-5-methoxyindene-1,3-dione
CID 23147999
2-azido-5-methoxy-2,3-dihydro-1H-indene
CID 132528606
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
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
4-(hydroxymethyl)-1-[4-[2-(hydroxymethyl)-4-methoxyphenyl]phenyl]pyrrolidin-2-one
CID 136553196
2-(hydroxymethyl)-4-methoxybenzenesulfonamide
CID 67168933

Frequently Asked Questions

What is the IUPAC name of [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate?
The IUPAC name of [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate (CID 19000697) is [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate.
What is the SMILES notation for [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate?
The canonical SMILES for [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate is COc1ccc2c(c1)C(=O)c1cc(CO)c3c(c1C2=O)CC(OS(C)(=O)=O)C3N=[N+]=[N-].
What is the InChIKey of [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate?
The InChIKey is MRVXPKNTPGDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-29-10-3-4-11-12(6-10)19(25)14-5-9(8-24)16-13(17(14)20(11)26)7-15(18(16)22-23-21)30-31(2,27)28/h3-6,15,18,24H,7-8H2,1-2H3.
What are the key properties of [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate?
[3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate has a molecular weight of 443.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-4-(hydroxymethyl)-8-methoxy-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] methanesulfonate is sourced from PubChem (CID 19000697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).