dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate

C38H44O11 — CID 162888892

IUPACdimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate
SMILESC=CC1(C)CC(OC(=O)c2ccccc2)C2C(O)(C1=O)C(O)CC1C(C)(C)C(C(=O)OC)C(C(=O)OC)C(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3
InChIKeyBACZBUSLMXUZGC-UHFFFAOYSA-N
MW676.76 g/mol
LogP3.96
Rot. Bonds7

About dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate

dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate (PubChem CID 162888892) has the molecular formula C38H44O11 and a molecular weight of 676.76 g/mol. Its IUPAC name is dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate
PubChem CID162888892
Molecular FormulaC38H44O11
Molecular Weight676.76 g/mol
Exact Mass676.29
IUPAC Namedimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate
SMILESC=CC1(C)CC(OC(=O)c2ccccc2)C2C(O)(C1=O)C(O)CC1C(C)(C)C(C(=O)OC)C(C(=O)OC)C(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3
InChIKeyBACZBUSLMXUZGC-UHFFFAOYSA-N
XLogP3.96
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate (CID 162888892) is dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate is C=CC1(C)CC(OC(=O)c2ccccc2)C2C(O)(C1=O)C(O)CC1C(C)(C)C(C(=O)OC)C(C(=O)OC)C(OC(=O)c3ccccc3)C12C.
What is the InChIKey of dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate?
The InChIKey is BACZBUSLMXUZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3.
What are the key properties of dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate?
dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate has a molecular weight of 676.76 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate is sourced from PubChem (CID 162888892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).