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

C14H20O5 — CID 45050617

IUPACpropan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
SMILESCC(C)OC(=O)C1C2C3CC(O)[C@@H]1O[C@@H]2C=CC3O
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+/m1/s1
InChIKeyMKDLWWZQFRZOGY-ZOHPINTGSA-N
MW268.31 g/mol
LogP0.25
Rot. Bonds2

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

propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate (PubChem CID 45050617) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
PubChem CID45050617
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namepropan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate
SMILESCC(C)OC(=O)C1C2C3CC(O)[C@@H]1O[C@@H]2C=CC3O
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+/m1/s1
InChIKeyMKDLWWZQFRZOGY-ZOHPINTGSA-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,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The IUPAC name of propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate (CID 45050617) is propan-2-yl (1R,8R)-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,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The canonical SMILES for propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate is CC(C)OC(=O)C1C2C3CC(O)[C@@H]1O[C@@H]2C=CC3O.
What is the InChIKey of propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
The InChIKey is MKDLWWZQFRZOGY-ZOHPINTGSA-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+/m1/s1.
What are the key properties of propan-2-yl (1R,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate?
propan-2-yl (1R,8R)-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,8R)-2,5-dihydroxy-11-oxatricyclo[6.2.1.04,9]undec-6-ene-10-carboxylate is sourced from PubChem (CID 45050617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).