[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate

C17H17NO8 — CID 19000615

IUPAC[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
SMILESCOC1=C(OC)C(=O)c2c(cc(CO)c3c2CC(OC(N)=O)C3O)C1=O
InChIInChI=1S/C17H17NO8/c1-24-15-12(20)8-3-6(5-19)10-7(11(8)14(22)16(15)25-2)4-9(13(10)21)26-17(18)23/h3,9,13,19,21H,4-5H2,1-2H3,(H2,18,23)
InChIKeyZLBAGHFHYWEHSD-UHFFFAOYSA-N
MW363.32 g/mol
LogP0.12
Rot. Bonds4

About [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate

[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate (PubChem CID 19000615) has the molecular formula C17H17NO8 and a molecular weight of 363.32 g/mol. Its IUPAC name is [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate.

Molecular Properties

Compound Name[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
PubChem CID19000615
Molecular FormulaC17H17NO8
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Name[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate
SMILESCOC1=C(OC)C(=O)c2c(cc(CO)c3c2CC(OC(N)=O)C3O)C1=O
InChIInChI=1S/C17H17NO8/c1-24-15-12(20)8-3-6(5-19)10-7(11(8)14(22)16(15)25-2)4-9(13(10)21)26-17(18)23/h3,9,13,19,21H,4-5H2,1-2H3,(H2,18,23)
InChIKeyZLBAGHFHYWEHSD-UHFFFAOYSA-N
XLogP0.12
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate?
The IUPAC name of [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate (CID 19000615) is [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate.
What is the SMILES notation for [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate?
The canonical SMILES for [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate is COC1=C(OC)C(=O)c2c(cc(CO)c3c2CC(OC(N)=O)C3O)C1=O.
What is the InChIKey of [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate?
The InChIKey is ZLBAGHFHYWEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO8/c1-24-15-12(20)8-3-6(5-19)10-7(11(8)14(22)16(15)25-2)4-9(13(10)21)26-17(18)23/h3,9,13,19,21H,4-5H2,1-2H3,(H2,18,23).
What are the key properties of [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate?
[3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate has a molecular weight of 363.32 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(hydroxymethyl)-7,8-dimethoxy-6,9-dioxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl] carbamate is sourced from PubChem (CID 19000615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).