(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C12H18O4 — CID 71489708

IUPAC(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C12H18O4/c1-2-3-8(13)4-9-5-10-6-11(15-9)7-12(14)16-10/h2,8-11,13H,1,3-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyMLHIYCHBWZLSGX-XWLWVQCSSA-N
MW226.27 g/mol
LogP1.18
Rot. Bonds4

About (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 71489708) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID71489708
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C12H18O4/c1-2-3-8(13)4-9-5-10-6-11(15-9)7-12(14)16-10/h2,8-11,13H,1,3-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyMLHIYCHBWZLSGX-XWLWVQCSSA-N
XLogP1.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 71489708) is (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is C=CC[C@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is MLHIYCHBWZLSGX-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-8(13)4-9-5-10-6-11(15-9)7-12(14)16-10/h2,8-11,13H,1,3-7H2/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 226.27 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[(2S)-2-hydroxypent-4-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 71489708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).