(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione

C20H26O5 — CID 10066205

IUPAC(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
SMILESCC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO
InChIInChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,11-14,21H,4-5,8-10H2,1-3H3/t11?,12-,13-,14-,19+,20+/m1/s1
InChIKeyDTJFZUGVXLSARZ-BJXJFWQYSA-N
MW346.42 g/mol
LogP1.92
Rot. Bonds1

About (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione

(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione (PubChem CID 10066205) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione.

Molecular Properties

Compound Name(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
PubChem CID10066205
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione
SMILESCC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO
InChIInChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,11-14,21H,4-5,8-10H2,1-3H3/t11?,12-,13-,14-,19+,20+/m1/s1
InChIKeyDTJFZUGVXLSARZ-BJXJFWQYSA-N
XLogP1.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione?
The IUPAC name of (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione (CID 10066205) is (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione.
What is the SMILES notation for (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione?
The canonical SMILES for (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione is CC1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO.
What is the InChIKey of (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione?
The InChIKey is DTJFZUGVXLSARZ-BJXJFWQYSA-N. The full InChI is InChI=1S/C20H26O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,11-14,21H,4-5,8-10H2,1-3H3/t11?,12-,13-,14-,19+,20+/m1/s1.
What are the key properties of (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione?
(1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione has a molecular weight of 346.42 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,5'R,6S,9R)-5'-(hydroxymethyl)-4',4',10-trimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-2-ene]-1',2,11-trione is sourced from PubChem (CID 10066205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).