propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate

C14H20O5 — CID 98550063

IUPACpropan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2O[C@@H]3C=C[C@H](O)[C@H](C[C@H]2O)[C@@H]13
InChIInChI=1S/C14H20O5/c1-6(2)18-14(17)12-11-7-5-9(16)13(12)19-10(11)4-3-8(7)15/h3-4,6-13,15-16H,5H2,1-2H3/t7-,8-,9+,10+,11+,12-,13-/m0/s1
InChIKeyMKDLWWZQFRZOGY-AOWPIVLJSA-N
MW268.31 g/mol
LogP0.25
Rot. Bonds2

About propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate

propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate (PubChem CID 98550063) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
PubChem CID98550063
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namepropan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2O[C@@H]3C=C[C@H](O)[C@H](C[C@H]2O)[C@@H]13
InChIInChI=1S/C14H20O5/c1-6(2)18-14(17)12-11-7-5-9(16)13(12)19-10(11)4-3-8(7)15/h3-4,6-13,15-16H,5H2,1-2H3/t7-,8-,9+,10+,11+,12-,13-/m0/s1
InChIKeyMKDLWWZQFRZOGY-AOWPIVLJSA-N
XLogP0.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The IUPAC name of propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate (CID 98550063) is propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate.
What is the SMILES notation for propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The canonical SMILES for propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate is CC(C)OC(=O)[C@@H]1[C@H]2O[C@@H]3C=C[C@H](O)[C@H](C[C@H]2O)[C@@H]13.
What is the InChIKey of propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The InChIKey is MKDLWWZQFRZOGY-AOWPIVLJSA-N. The full InChI is InChI=1S/C14H20O5/c1-6(2)18-14(17)12-11-7-5-9(16)13(12)19-10(11)4-3-8(7)15/h3-4,6-13,15-16H,5H2,1-2H3/t7-,8-,9+,10+,11+,12-,13-/m0/s1.
What are the key properties of propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,2R,4R,5S,8R,9S,10S)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate is sourced from PubChem (CID 98550063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).