(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C9H8O5 — CID 134995707

IUPAC(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1[C@H]1C=C[C@]2(CO)O1
InChIInChI=1S/C9H8O5/c10-3-9-2-1-4(14-9)5-6(9)8(12)13-7(5)11/h1-2,4-6,10H,3H2/t4-,5?,6?,9-/m1/s1
InChIKeyPYFVYGAQPZEHGW-KVWPOIPWSA-N
MW196.16 g/mol
LogP-1.00
Rot. Bonds1

About (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134995707) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134995707
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1[C@H]1C=C[C@]2(CO)O1
InChIInChI=1S/C9H8O5/c10-3-9-2-1-4(14-9)5-6(9)8(12)13-7(5)11/h1-2,4-6,10H,3H2/t4-,5?,6?,9-/m1/s1
InChIKeyPYFVYGAQPZEHGW-KVWPOIPWSA-N
XLogP-1.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134995707) is (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1[C@H]1C=C[C@]2(CO)O1.
What is the InChIKey of (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PYFVYGAQPZEHGW-KVWPOIPWSA-N. The full InChI is InChI=1S/C9H8O5/c10-3-9-2-1-4(14-9)5-6(9)8(12)13-7(5)11/h1-2,4-6,10H,3H2/t4-,5?,6?,9-/m1/s1.
What are the key properties of (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 196.16 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134995707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).