2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione

C26H30O9 — CID 71525255

IUPAC2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)O[C@@H]2O[C@@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C26H30O9/c1-24(2)22(15-17(28)16(27)12-9-7-8-10-13(12)18(15)31-24)29-11-14-19-20(33-25(3,4)32-19)21-23(30-14)35-26(5,6)34-21/h7-10,14,19-23H,11H2,1-6H3/t14-,19+,20+,21-,22?,23-/m0/s1
InChIKeyGYARFLWMYFKNBZ-ADFNPOGKSA-N
MW486.52 g/mol
LogP2.75
Rot. Bonds3

About 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione

2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 71525255) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID71525255
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)O[C@@H]2O[C@@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C26H30O9/c1-24(2)22(15-17(28)16(27)12-9-7-8-10-13(12)18(15)31-24)29-11-14-19-20(33-25(3,4)32-19)21-23(30-14)35-26(5,6)34-21/h7-10,14,19-23H,11H2,1-6H3/t14-,19+,20+,21-,22?,23-/m0/s1
InChIKeyGYARFLWMYFKNBZ-ADFNPOGKSA-N
XLogP2.75
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione (CID 71525255) is 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)O[C@@H]2O[C@@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is GYARFLWMYFKNBZ-ADFNPOGKSA-N. The full InChI is InChI=1S/C26H30O9/c1-24(2)22(15-17(28)16(27)12-9-7-8-10-13(12)18(15)31-24)29-11-14-19-20(33-25(3,4)32-19)21-23(30-14)35-26(5,6)34-21/h7-10,14,19-23H,11H2,1-6H3/t14-,19+,20+,21-,22?,23-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione?
2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 486.52 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 71525255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).