[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol

C9H12O4 — CID 141334868

IUPAC[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol
SMILESOCC1=CC=CC2(CO)OC12CO
InChIInChI=1S/C9H12O4/c10-4-7-2-1-3-8(5-11)9(7,6-12)13-8/h1-3,10-12H,4-6H2
InChIKeyYUQSBBFFLIUKIB-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.03
Rot. Bonds3

About [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol

[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol (PubChem CID 141334868) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol.

Molecular Properties

Compound Name[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol
PubChem CID141334868
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol
SMILESOCC1=CC=CC2(CO)OC12CO
InChIInChI=1S/C9H12O4/c10-4-7-2-1-3-8(5-11)9(7,6-12)13-8/h1-3,10-12H,4-6H2
InChIKeyYUQSBBFFLIUKIB-UHFFFAOYSA-N
XLogP-1.03
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.03
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 [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol?
The IUPAC name of [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol (CID 141334868) is [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol.
What is the SMILES notation for [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol?
The canonical SMILES for [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol is OCC1=CC=CC2(CO)OC12CO.
What is the InChIKey of [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol?
The InChIKey is YUQSBBFFLIUKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-4-7-2-1-3-8(5-11)9(7,6-12)13-8/h1-3,10-12H,4-6H2.
What are the key properties of [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol?
[1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol has a molecular weight of 184.19 g/mol, XLogP of -1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-bis(hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl]methanol is sourced from PubChem (CID 141334868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).