methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate

C41H70O10 — CID 163113874

IUPACmethyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
SMILESCOC(=O)C(C)C1OC(CC2CC(OC)C(C)C3(O2)OC(C)(C2CCC(C)(C4OC(C5OC(C)(O)C(C)CC5C)CC4C)O2)CC3C)CCC1C
InChIInChI=1S/C41H70O10/c1-22-13-14-29(46-34(22)27(6)37(42)45-12)19-30-20-31(44-11)28(7)41(48-30)26(5)21-39(9,51-41)33-15-16-38(8,49-33)36-24(3)18-32(47-36)35-23(2)17-25(4)40(10,43)50-35/h22-36,43H,13-21H2,1-12H3
InChIKeyUCJXUBUFHYNUEE-UHFFFAOYSA-N
MW723.00 g/mol
LogP6.82
Rot. Bonds8

About methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate

methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate (PubChem CID 163113874) has the molecular formula C41H70O10 and a molecular weight of 723.00 g/mol. Its IUPAC name is methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
PubChem CID163113874
Molecular FormulaC41H70O10
Molecular Weight723.00 g/mol
Exact Mass722.50
IUPAC Namemethyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate
SMILESCOC(=O)C(C)C1OC(CC2CC(OC)C(C)C3(O2)OC(C)(C2CCC(C)(C4OC(C5OC(C)(O)C(C)CC5C)CC4C)O2)CC3C)CCC1C
InChIInChI=1S/C41H70O10/c1-22-13-14-29(46-34(22)27(6)37(42)45-12)19-30-20-31(44-11)28(7)41(48-30)26(5)21-39(9,51-41)33-15-16-38(8,49-33)36-24(3)18-32(47-36)35-23(2)17-25(4)40(10,43)50-35/h22-36,43H,13-21H2,1-12H3
InChIKeyUCJXUBUFHYNUEE-UHFFFAOYSA-N
XLogP6.82
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?
The IUPAC name of methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate (CID 163113874) is methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate is COC(=O)C(C)C1OC(CC2CC(OC)C(C)C3(O2)OC(C)(C2CCC(C)(C4OC(C5OC(C)(O)C(C)CC5C)CC4C)O2)CC3C)CCC1C.
What is the InChIKey of methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?
The InChIKey is UCJXUBUFHYNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O10/c1-22-13-14-29(46-34(22)27(6)37(42)45-12)19-30-20-31(44-11)28(7)41(48-30)26(5)21-39(9,51-41)33-15-16-38(8,49-33)36-24(3)18-32(47-36)35-23(2)17-25(4)40(10,43)50-35/h22-36,43H,13-21H2,1-12H3.
What are the key properties of methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate?
methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate has a molecular weight of 723.00 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoate is sourced from PubChem (CID 163113874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).