methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

C30H30O5 — CID 11754477

IUPACmethyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)CCC=C(C)C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C30H30O5/c1-19(2)12-11-17-28(3)22-18-35-26(32)29(22)23(20-13-7-5-8-14-20)24(21-15-9-6-10-16-21)30(28,25(29)31)27(33)34-4/h5-10,12-16,22H,11,17-18H2,1-4H3/t22-,28?,29+,30+/m1/s1
InChIKeyNDURQDLZEMUANZ-DBEFHKCHSA-N
MW470.57 g/mol
LogP5.27
Rot. Bonds6

About methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate

methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (PubChem CID 11754477) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
PubChem CID11754477
Molecular FormulaC30H30O5
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Namemethyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)CCC=C(C)C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C30H30O5/c1-19(2)12-11-17-28(3)22-18-35-26(32)29(22)23(20-13-7-5-8-14-20)24(21-15-9-6-10-16-21)30(28,25(29)31)27(33)34-4/h5-10,12-16,22H,11,17-18H2,1-4H3/t22-,28?,29+,30+/m1/s1
InChIKeyNDURQDLZEMUANZ-DBEFHKCHSA-N
XLogP5.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The IUPAC name of methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate (CID 11754477) is methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The canonical SMILES for methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is COC(=O)[C@]12C(=O)[C@@]3(C(=O)OC[C@@H]3C1(C)CCC=C(C)C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
The InChIKey is NDURQDLZEMUANZ-DBEFHKCHSA-N. The full InChI is InChI=1S/C30H30O5/c1-19(2)12-11-17-28(3)22-18-35-26(32)29(22)23(20-13-7-5-8-14-20)24(21-15-9-6-10-16-21)30(28,25(29)31)27(33)34-4/h5-10,12-16,22H,11,17-18H2,1-4H3/t22-,28?,29+,30+/m1/s1.
What are the key properties of methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate?
methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R)-6-methyl-6-(4-methylpent-3-enyl)-2,10-dioxo-8,9-diphenyl-3-oxatricyclo[5.2.1.01,5]dec-8-ene-7-carboxylate is sourced from PubChem (CID 11754477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).