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

C25H46O5 — CID 142067490

IUPACethane;4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC.CC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2
InChIInChI=1S/C23H40O5.C2H6/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;1-2/h16-21H,4-15H2,1-3H3,(H,24,25);1-2H3/t17-,18?,19?,20?,21?,23?;/m1./s1
InChIKeyVLMPJMXNYCZPEI-MHLNCAESSA-N
MW426.64 g/mol
LogP6.19
Rot. Bonds7

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

ethane;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 142067490) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is ethane;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 Nameethane;4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
PubChem CID142067490
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Nameethane;4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC.CC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2
InChIInChI=1S/C23H40O5.C2H6/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;1-2/h16-21H,4-15H2,1-3H3,(H,24,25);1-2H3/t17-,18?,19?,20?,21?,23?;/m1./s1
InChIKeyVLMPJMXNYCZPEI-MHLNCAESSA-N
XLogP6.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (CID 142067490) is ethane;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 ethane;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 ethane;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.CC(C)C1CC[C@@H](C)CC12OCCC(CC1CCCC(CCCC(=O)O)O1)O2.
What is the InChIKey of ethane;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 VLMPJMXNYCZPEI-MHLNCAESSA-N. The full InChI is InChI=1S/C23H40O5.C2H6/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;1-2/h16-21H,4-15H2,1-3H3,(H,24,25);1-2H3/t17-,18?,19?,20?,21?,23?;/m1./s1.
What are the key properties of ethane;4-[6-[[(8R)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
ethane;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 426.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142067490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).