(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one

C11H16O5 — CID 46886744

IUPAC(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one
SMILESCO[C@@H]1O[C@]2(C)[C@@H](O)C[C@@H]3[C@H]1COC(=O)[C@@H]32
InChIInChI=1S/C11H16O5/c1-11-7(12)3-5-6(10(14-2)16-11)4-15-9(13)8(5)11/h5-8,10,12H,3-4H2,1-2H3/t5-,6-,7+,8-,10-,11-/m1/s1
InChIKeyNNNNBDAZLGGUIF-NHKRHKHHSA-N
MW228.24 g/mol
LogP-0.08
Rot. Bonds1

About (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one

(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one (PubChem CID 46886744) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one
PubChem CID46886744
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one
SMILESCO[C@@H]1O[C@]2(C)[C@@H](O)C[C@@H]3[C@H]1COC(=O)[C@@H]32
InChIInChI=1S/C11H16O5/c1-11-7(12)3-5-6(10(14-2)16-11)4-15-9(13)8(5)11/h5-8,10,12H,3-4H2,1-2H3/t5-,6-,7+,8-,10-,11-/m1/s1
InChIKeyNNNNBDAZLGGUIF-NHKRHKHHSA-N
XLogP-0.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one?
The IUPAC name of (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one (CID 46886744) is (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one.
What is the SMILES notation for (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one?
The canonical SMILES for (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one is CO[C@@H]1O[C@]2(C)[C@@H](O)C[C@@H]3[C@H]1COC(=O)[C@@H]32.
What is the InChIKey of (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one?
The InChIKey is NNNNBDAZLGGUIF-NHKRHKHHSA-N. The full InChI is InChI=1S/C11H16O5/c1-11-7(12)3-5-6(10(14-2)16-11)4-15-9(13)8(5)11/h5-8,10,12H,3-4H2,1-2H3/t5-,6-,7+,8-,10-,11-/m1/s1.
What are the key properties of (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one?
(1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one has a molecular weight of 228.24 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,7R,8S)-5-hydroxy-2-methoxy-4-methyl-3,10-dioxatricyclo[5.4.0.04,8]undecan-9-one is sourced from PubChem (CID 46886744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).