2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol

C9H16O4 — CID 14466830

IUPAC2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol
SMILESOCC[C@@]12CC[C@H](CO)[C@]1(CO)O2
InChIInChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1
InChIKeyKKVIERCIKBQLQG-VGMNWLOBSA-N
MW188.22 g/mol
LogP-0.73
Rot. Bonds4

About 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol

2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol (PubChem CID 14466830) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol
PubChem CID14466830
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol
SMILESOCC[C@@]12CC[C@H](CO)[C@]1(CO)O2
InChIInChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1
InChIKeyKKVIERCIKBQLQG-VGMNWLOBSA-N
XLogP-0.73
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol?
The IUPAC name of 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol (CID 14466830) is 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol.
What is the SMILES notation for 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol?
The canonical SMILES for 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol is OCC[C@@]12CC[C@H](CO)[C@]1(CO)O2.
What is the InChIKey of 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol?
The InChIKey is KKVIERCIKBQLQG-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-11)9(8,6-12)13-8/h7,10-12H,1-6H2/t7-,8+,9+/m1/s1.
What are the key properties of 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol?
2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol has a molecular weight of 188.22 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R)-4,5-bis(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-1-yl]ethanol is sourced from PubChem (CID 14466830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).