dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate

C31H32O10 — CID 10437866

IUPACdimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(=O)C[C@H]12)[C@@H]43
InChIInChI=1S/C31H32O10/c1-35-27(33)30-16-37-24-20(32)13-21-29(25(24)30,22-14-23(30)41-26(40-22)19-11-7-4-8-12-19)17-39-31(21,28(34)36-2)38-15-18-9-5-3-6-10-18/h3-12,21-26H,13-17H2,1-2H3/t21-,22-,23+,24-,25+,26+,29-,30-,31-/m0/s1
InChIKeyZJDVRYUSHRGJQA-WATNMVFASA-N
MW564.59 g/mol
LogP2.74
Rot. Bonds6

About dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate

dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate (PubChem CID 10437866) has the molecular formula C31H32O10 and a molecular weight of 564.59 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate
PubChem CID10437866
Molecular FormulaC31H32O10
Molecular Weight564.59 g/mol
Exact Mass564.20
IUPAC Namedimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(=O)C[C@H]12)[C@@H]43
InChIInChI=1S/C31H32O10/c1-35-27(33)30-16-37-24-20(32)13-21-29(25(24)30,22-14-23(30)41-26(40-22)19-11-7-4-8-12-19)17-39-31(21,28(34)36-2)38-15-18-9-5-3-6-10-18/h3-12,21-26H,13-17H2,1-2H3/t21-,22-,23+,24-,25+,26+,29-,30-,31-/m0/s1
InChIKeyZJDVRYUSHRGJQA-WATNMVFASA-N
XLogP2.74
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate (CID 10437866) is dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate is COC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(=O)C[C@H]12)[C@@H]43.
What is the InChIKey of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate?
The InChIKey is ZJDVRYUSHRGJQA-WATNMVFASA-N. The full InChI is InChI=1S/C31H32O10/c1-35-27(33)30-16-37-24-20(32)13-21-29(25(24)30,22-14-23(30)41-26(40-22)19-11-7-4-8-12-19)17-39-31(21,28(34)36-2)38-15-18-9-5-3-6-10-18/h3-12,21-26H,13-17H2,1-2H3/t21-,22-,23+,24-,25+,26+,29-,30-,31-/m0/s1.
What are the key properties of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate?
dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate has a molecular weight of 564.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-oxo-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadecane-7,14-dicarboxylate is sourced from PubChem (CID 10437866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).