(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C18H24O6 — CID 101196009

IUPAC(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C=C(C)[C@H]2[C@H]3C(=O)C(OC)(OC)[C@H](C=C3C)[C@H]21
InChIInChI=1S/C18H24O6/c1-9-7-11-15-13(14(9)16(20)17(11,21-3)22-4)10(2)8-12(19)18(15,23-5)24-6/h7-8,11,13-15H,1-6H3/t11-,13+,14+,15-/m1/s1
InChIKeyHKNDOKRIQRSJNX-UQOMUDLDSA-N
MW336.38 g/mol
LogP1.50
Rot. Bonds4

About (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 101196009) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID101196009
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCOC1(OC)C(=O)C=C(C)[C@H]2[C@H]3C(=O)C(OC)(OC)[C@H](C=C3C)[C@H]21
InChIInChI=1S/C18H24O6/c1-9-7-11-15-13(14(9)16(20)17(11,21-3)22-4)10(2)8-12(19)18(15,23-5)24-6/h7-8,11,13-15H,1-6H3/t11-,13+,14+,15-/m1/s1
InChIKeyHKNDOKRIQRSJNX-UQOMUDLDSA-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 (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-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 (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 101196009) is (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is COC1(OC)C(=O)C=C(C)[C@H]2[C@H]3C(=O)C(OC)(OC)[C@H](C=C3C)[C@H]21.
What is the InChIKey of (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is HKNDOKRIQRSJNX-UQOMUDLDSA-N. The full InChI is InChI=1S/C18H24O6/c1-9-7-11-15-13(14(9)16(20)17(11,21-3)22-4)10(2)8-12(19)18(15,23-5)24-6/h7-8,11,13-15H,1-6H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-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 (1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 101196009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).