3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione

C30H30O5Si — CID 174425558

IUPAC3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione
SMILESCOC1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.C[Si](C)(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C19H18O.C11H12O4Si/c1-20-15-9-6-14-8-10-17-16-5-3-2-4-13(16)7-11-18(17)19(14)12-15;1-16(2,3)15-7-4-5-8-9(6-7)11(13)14-10(8)12/h2-5,8,10-12,15H,6-7,9H2,1H3;4-6H,1-3H3
InChIKeyXXSYIQJFOSZCSQ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.64
Rot. Bonds3

About 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione

3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione (PubChem CID 174425558) has the molecular formula C30H30O5Si and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione
PubChem CID174425558
Molecular FormulaC30H30O5Si
Molecular Weight498.65 g/mol
Exact Mass498.19
IUPAC Name3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione
SMILESCOC1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.C[Si](C)(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C19H18O.C11H12O4Si/c1-20-15-9-6-14-8-10-17-16-5-3-2-4-13(16)7-11-18(17)19(14)12-15;1-16(2,3)15-7-4-5-8-9(6-7)11(13)14-10(8)12/h2-5,8,10-12,15H,6-7,9H2,1H3;4-6H,1-3H3
InChIKeyXXSYIQJFOSZCSQ-UHFFFAOYSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione?
The IUPAC name of 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione (CID 174425558) is 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione?
The canonical SMILES for 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione is COC1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.C[Si](C)(C)Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione?
The InChIKey is XXSYIQJFOSZCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O.C11H12O4Si/c1-20-15-9-6-14-8-10-17-16-5-3-2-4-13(16)7-11-18(17)19(14)12-15;1-16(2,3)15-7-4-5-8-9(6-7)11(13)14-10(8)12/h2-5,8,10-12,15H,6-7,9H2,1H3;4-6H,1-3H3.
What are the key properties of 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione?
3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione has a molecular weight of 498.65 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 174425558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).