methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate

C8H12O5 — CID 135075584

IUPACmethyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CO)[C@H]2O[C@H]21
InChIInChI=1S/C8H12O5/c1-11-6(10)2-4-7-8(13-7)5(3-9)12-4/h4-5,7-9H,2-3H2,1H3/t4-,5+,7-,8+/m0/s1
InChIKeyKADVXEOPDWIXOQ-UGSJSWHKSA-N
MW188.18 g/mol
LogP-0.92
Rot. Bonds3

About methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate

methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 135075584) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID135075584
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CO)[C@H]2O[C@H]21
InChIInChI=1S/C8H12O5/c1-11-6(10)2-4-7-8(13-7)5(3-9)12-4/h4-5,7-9H,2-3H2,1H3/t4-,5+,7-,8+/m0/s1
InChIKeyKADVXEOPDWIXOQ-UGSJSWHKSA-N
XLogP-0.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate (CID 135075584) is methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate is COC(=O)C[C@@H]1O[C@H](CO)[C@H]2O[C@H]21.
What is the InChIKey of methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is KADVXEOPDWIXOQ-UGSJSWHKSA-N. The full InChI is InChI=1S/C8H12O5/c1-11-6(10)2-4-7-8(13-7)5(3-9)12-4/h4-5,7-9H,2-3H2,1H3/t4-,5+,7-,8+/m0/s1.
What are the key properties of methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 188.18 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 135075584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).