(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C10H12O5 — CID 101415981

IUPAC(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32
InChIInChI=1S/C10H12O5/c1-4-7(11)8-6-5(9(12)15-8)2-14-3-10(4,6)13/h2,4,6-8,11,13H,3H2,1H3/t4-,6-,7-,8+,10-/m0/s1
InChIKeyCLHRRLZEKMQHFZ-HZHVFOLNSA-N
MW212.20 g/mol
LogP-0.82
Rot. Bonds

About (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 101415981) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID101415981
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32
InChIInChI=1S/C10H12O5/c1-4-7(11)8-6-5(9(12)15-8)2-14-3-10(4,6)13/h2,4,6-8,11,13H,3H2,1H3/t4-,6-,7-,8+,10-/m0/s1
InChIKeyCLHRRLZEKMQHFZ-HZHVFOLNSA-N
XLogP-0.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 101415981) is (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@H]1[C@H](O)[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32.
What is the InChIKey of (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is CLHRRLZEKMQHFZ-HZHVFOLNSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-7(11)8-6-5(9(12)15-8)2-14-3-10(4,6)13/h2,4,6-8,11,13H,3H2,1H3/t4-,6-,7-,8+,10-/m0/s1.
What are the key properties of (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 212.20 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 101415981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).