4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid

C23H40O5 — CID 142067491

IUPAC4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2
InChIInChI=1S/C23H40O5/c1-16(2)21-11-10-17(3)15-23(21)26-13-12-20(28-23)14-19-8-4-6-18(27-19)7-5-9-22(24)25/h16-21H,4-15H2,1-3H3,(H,24,25)/t17-,18?,19?,20?,21?,23?/m1/s1
InChIKeyGKFLMYKLCGYXLF-BBEXFNLESA-N
MW396.57 g/mol
LogP5.16
Rot. Bonds7

About 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid

4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (PubChem CID 142067491) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
PubChem CID142067491
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2
InChIInChI=1S/C23H40O5/c1-16(2)21-11-10-17(3)15-23(21)26-13-12-20(28-23)14-19-8-4-6-18(27-19)7-5-9-22(24)25/h16-21H,4-15H2,1-3H3,(H,24,25)/t17-,18?,19?,20?,21?,23?/m1/s1
InChIKeyGKFLMYKLCGYXLF-BBEXFNLESA-N
XLogP5.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The IUPAC name of 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (CID 142067491) is 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The canonical SMILES for 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is CC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2.
What is the InChIKey of 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The InChIKey is GKFLMYKLCGYXLF-BBEXFNLESA-N. The full InChI is InChI=1S/C23H40O5/c1-16(2)21-11-10-17(3)15-23(21)26-13-12-20(28-23)14-19-8-4-6-18(27-19)7-5-9-22(24)25/h16-21H,4-15H2,1-3H3,(H,24,25)/t17-,18?,19?,20?,21?,23?/m1/s1.
What are the key properties of 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid has a molecular weight of 396.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 142067491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).