bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate

C42H70O15 — CID 167694178

IUPACbis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1OC2(CC(=O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C
InChIInChI=1S/2C14H24O5.C14H22O5/c3*1-8-10(18-12(16)13(2,3)4)11(17-5)19-14(8)6-9(15)7-14/h2*8-11,15H,6-7H2,1-5H3;8,10-11H,6-7H2,1-5H3/t2*8-,9?,10?,11+,14?;8-,10?,11+/m000/s1
InChIKeyXJYYMIYPHZHCPE-ACIRKFNMSA-N
MW815.01 g/mol
LogP4.64
Rot. Bonds6

About bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate

bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate (PubChem CID 167694178) has the molecular formula C42H70O15 and a molecular weight of 815.01 g/mol. Its IUPAC name is bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
PubChem CID167694178
Molecular FormulaC42H70O15
Molecular Weight815.01 g/mol
Exact Mass814.47
IUPAC Namebis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1OC2(CC(=O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C
InChIInChI=1S/2C14H24O5.C14H22O5/c3*1-8-10(18-12(16)13(2,3)4)11(17-5)19-14(8)6-9(15)7-14/h2*8-11,15H,6-7H2,1-5H3;8,10-11H,6-7H2,1-5H3/t2*8-,9?,10?,11+,14?;8-,10?,11+/m000/s1
InChIKeyXJYYMIYPHZHCPE-ACIRKFNMSA-N
XLogP4.64
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.01
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate (CID 167694178) is bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate is CO[C@@H]1OC2(CC(=O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.CO[C@@H]1OC2(CC(O)C2)[C@@H](C)C1OC(=O)C(C)(C)C.
What is the InChIKey of bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
The InChIKey is XJYYMIYPHZHCPE-ACIRKFNMSA-N. The full InChI is InChI=1S/2C14H24O5.C14H22O5/c3*1-8-10(18-12(16)13(2,3)4)11(17-5)19-14(8)6-9(15)7-14/h2*8-11,15H,6-7H2,1-5H3;8,10-11H,6-7H2,1-5H3/t2*8-,9?,10?,11+,14?;8-,10?,11+/m000/s1.
What are the key properties of bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate?
bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate has a molecular weight of 815.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(6R,8S)-2-hydroxy-6-methoxy-8-methyl-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate);[(6R,8S)-6-methoxy-8-methyl-2-oxo-5-oxaspiro[3.4]octan-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).