5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid

C14H22O4 — CID 122693460

IUPAC5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
SMILESC[C@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)CCCC(=O)O
InChIInChI=1S/C14H22O4/c1-9-5-6-11-10(9)7-8-12(11)18-14(17)4-2-3-13(15)16/h9-12H,2-8H2,1H3,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyBDXRAUINYASWPH-WHOHXGKFSA-N
MW254.33 g/mol
LogP2.61
Rot. Bonds5

About 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid

5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid (PubChem CID 122693460) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
PubChem CID122693460
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
SMILESC[C@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)CCCC(=O)O
InChIInChI=1S/C14H22O4/c1-9-5-6-11-10(9)7-8-12(11)18-14(17)4-2-3-13(15)16/h9-12H,2-8H2,1H3,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyBDXRAUINYASWPH-WHOHXGKFSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid (CID 122693460) is 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid is C[C@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid?
The InChIKey is BDXRAUINYASWPH-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-5-6-11-10(9)7-8-12(11)18-14(17)4-2-3-13(15)16/h9-12H,2-8H2,1H3,(H,15,16)/t9-,10+,11-,12+/m0/s1.
What are the key properties of 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid?
5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 122693460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).