(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

C9H12O4 — CID 163060150

IUPAC(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
SMILESOCC1=C[C@@H](O)[C@@H]2C=CO[C@H](O)[C@@H]12
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8-,9-/m0/s1
InChIKeyBACWCXKATFIVFS-KZVJFYERSA-N
MW184.19 g/mol
LogP-0.63
Rot. Bonds1

About (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol

(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol (PubChem CID 163060150) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol.

Molecular Properties

Compound Name(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
PubChem CID163060150
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
SMILESOCC1=C[C@@H](O)[C@@H]2C=CO[C@H](O)[C@@H]12
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8-,9-/m0/s1
InChIKeyBACWCXKATFIVFS-KZVJFYERSA-N
XLogP-0.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
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,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol?
The IUPAC name of (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol (CID 163060150) is (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol.
What is the SMILES notation for (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol?
The canonical SMILES for (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol is OCC1=C[C@@H](O)[C@@H]2C=CO[C@H](O)[C@@H]12.
What is the InChIKey of (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol?
The InChIKey is BACWCXKATFIVFS-KZVJFYERSA-N. The full InChI is InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8-,9-/m0/s1.
What are the key properties of (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol?
(1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol has a molecular weight of 184.19 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol is sourced from PubChem (CID 163060150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).