(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate

C17H21O4- — CID 138983700

IUPAC(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate
SMILESCO[C@@]12O[C@H](C)[C@H]3C(C)=CC(=O)C(=C([O-])C(C)=C1C)[C@]32C
InChIInChI=1S/C17H22O4/c1-8-7-12(18)14-15(19)9(2)10(3)17(20-6)16(14,5)13(8)11(4)21-17/h7,11,13,19H,1-6H3/p-1/t11-,13-,16+,17-/m1/s1
InChIKeyGFSOPPXIQAIDTI-HQQPKKBNSA-M
MW289.35 g/mol
LogP1.86
Rot. Bonds1

About (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate

(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate (PubChem CID 138983700) has the molecular formula C17H21O4- and a molecular weight of 289.35 g/mol. Its IUPAC name is (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate.

Molecular Properties

Compound Name(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate
PubChem CID138983700
Molecular FormulaC17H21O4-
Molecular Weight289.35 g/mol
Exact Mass289.14
IUPAC Name(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate
SMILESCO[C@@]12O[C@H](C)[C@H]3C(C)=CC(=O)C(=C([O-])C(C)=C1C)[C@]32C
InChIInChI=1S/C17H22O4/c1-8-7-12(18)14-15(19)9(2)10(3)17(20-6)16(14,5)13(8)11(4)21-17/h7,11,13,19H,1-6H3/p-1/t11-,13-,16+,17-/m1/s1
InChIKeyGFSOPPXIQAIDTI-HQQPKKBNSA-M
XLogP1.86
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate?
The IUPAC name of (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate (CID 138983700) is (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate.
What is the SMILES notation for (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate?
The canonical SMILES for (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate is CO[C@@]12O[C@H](C)[C@H]3C(C)=CC(=O)C(=C([O-])C(C)=C1C)[C@]32C.
What is the InChIKey of (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate?
The InChIKey is GFSOPPXIQAIDTI-HQQPKKBNSA-M. The full InChI is InChI=1S/C17H22O4/c1-8-7-12(18)14-15(19)9(2)10(3)17(20-6)16(14,5)13(8)11(4)21-17/h7,11,13,19H,1-6H3/p-1/t11-,13-,16+,17-/m1/s1.
What are the key properties of (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate?
(1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate has a molecular weight of 289.35 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,12S)-1-methoxy-3,5,10,11,12-pentamethyl-7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,8,10-trien-9-olate is sourced from PubChem (CID 138983700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).