4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

C36H62O11 — CID 3075955

IUPAC4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
SMILESCOC(C(C)C(=O)O)C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C
InChIInChI=1S/C36H62O11/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39/h18-31,37,40H,12-17H2,1-11H3,(H,38,39)
InChIKeyLMRUWMMBMFKQJA-UHFFFAOYSA-N
MW670.88 g/mol
LogP4.54
Rot. Bonds10

About 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 3075955) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

Compound Name4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
PubChem CID3075955
Molecular FormulaC36H62O11
Molecular Weight670.88 g/mol
Exact Mass670.43
IUPAC Name4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
SMILESCOC(C(C)C(=O)O)C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C
InChIInChI=1S/C36H62O11/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39/h18-31,37,40H,12-17H2,1-11H3,(H,38,39)
InChIKeyLMRUWMMBMFKQJA-UHFFFAOYSA-N
XLogP4.54
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.88
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?
The IUPAC name of 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (CID 3075955) is 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid.
What is the SMILES notation for 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?
The canonical SMILES for 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is COC(C(C)C(=O)O)C(C)C1OC2(CCC(C3CCC(C)(C4OC(C5(O)OC(C)(C(C)O)CC5C)CC4C)O3)O2)C(C)C(OC)C1C.
What is the InChIKey of 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?
The InChIKey is LMRUWMMBMFKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O11/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39/h18-31,37,40H,12-17H2,1-11H3,(H,38,39).
What are the key properties of 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?
4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 670.88 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 3075955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).