2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid

C13H18O5 — CID 135242593

IUPAC2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid
SMILESO=C(O)CC1CC[C@@H]2OC[C@]34CCC2(C[C@H]3O4)O1
InChIInChI=1S/C13H18O5/c14-11(15)5-8-1-2-9-12(17-8)3-4-13(7-16-9)10(6-12)18-13/h8-10H,1-7H2,(H,14,15)/t8?,9-,10+,12?,13+/m0/s1
InChIKeyIYRBEVHDFADGMT-NJVCWHAMSA-N
MW254.28 g/mol
LogP1.10
Rot. Bonds2

About 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid

2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid (PubChem CID 135242593) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid
PubChem CID135242593
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid
SMILESO=C(O)CC1CC[C@@H]2OC[C@]34CCC2(C[C@H]3O4)O1
InChIInChI=1S/C13H18O5/c14-11(15)5-8-1-2-9-12(17-8)3-4-13(7-16-9)10(6-12)18-13/h8-10H,1-7H2,(H,14,15)/t8?,9-,10+,12?,13+/m0/s1
InChIKeyIYRBEVHDFADGMT-NJVCWHAMSA-N
XLogP1.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid?
The IUPAC name of 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid (CID 135242593) is 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid?
The canonical SMILES for 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid is O=C(O)CC1CC[C@@H]2OC[C@]34CCC2(C[C@H]3O4)O1.
What is the InChIKey of 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid?
The InChIKey is IYRBEVHDFADGMT-NJVCWHAMSA-N. The full InChI is InChI=1S/C13H18O5/c14-11(15)5-8-1-2-9-12(17-8)3-4-13(7-16-9)10(6-12)18-13/h8-10H,1-7H2,(H,14,15)/t8?,9-,10+,12?,13+/m0/s1.
What are the key properties of 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid?
2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid has a molecular weight of 254.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid is sourced from PubChem (CID 135242593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).