(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C18H24O6 — CID 10711901

IUPAC(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C
InChIInChI=1S/C18H24O6/c1-10-9-11-15(20)18(23-5,24-6)13(10)14-16(11,2)8-7-12(19)17(14,21-3)22-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,16-/m1/s1
InChIKeyNWIQBCFDBDGLCB-OEYIWLLWSA-N
MW336.38 g/mol
LogP1.50
Rot. Bonds4

About (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 10711901) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID10711901
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C
InChIInChI=1S/C18H24O6/c1-10-9-11-15(20)18(23-5,24-6)13(10)14-16(11,2)8-7-12(19)17(14,21-3)22-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,16-/m1/s1
InChIKeyNWIQBCFDBDGLCB-OEYIWLLWSA-N
XLogP1.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 10711901) is (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C.
What is the InChIKey of (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is NWIQBCFDBDGLCB-OEYIWLLWSA-N. The full InChI is InChI=1S/C18H24O6/c1-10-9-11-15(20)18(23-5,24-6)13(10)14-16(11,2)8-7-12(19)17(14,21-3)22-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,16-/m1/s1.
What are the key properties of (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 336.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8S)-3,3,10,10-tetramethoxy-7,11-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 10711901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).