(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol

C10H16O4 — CID 23731075

IUPAC(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol
SMILESOC[C@@]1(O)C[C@@H](O)C2=CCCO[C@@H]2C1
InChIInChI=1S/C10H16O4/c11-6-10(13)4-8(12)7-2-1-3-14-9(7)5-10/h2,8-9,11-13H,1,3-6H2/t8-,9-,10-/m1/s1
InChIKeyNUOTWELLPKJTEB-OPRDCNLKSA-N
MW200.23 g/mol
LogP-0.42
Rot. Bonds1

About (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol

(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol (PubChem CID 23731075) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol.

Molecular Properties

Compound Name(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol
PubChem CID23731075
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol
SMILESOC[C@@]1(O)C[C@@H](O)C2=CCCO[C@@H]2C1
InChIInChI=1S/C10H16O4/c11-6-10(13)4-8(12)7-2-1-3-14-9(7)5-10/h2,8-9,11-13H,1,3-6H2/t8-,9-,10-/m1/s1
InChIKeyNUOTWELLPKJTEB-OPRDCNLKSA-N
XLogP-0.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.42
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 (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol?
The IUPAC name of (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol (CID 23731075) is (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol.
What is the SMILES notation for (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol?
The canonical SMILES for (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol is OC[C@@]1(O)C[C@@H](O)C2=CCCO[C@@H]2C1.
What is the InChIKey of (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol?
The InChIKey is NUOTWELLPKJTEB-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H16O4/c11-6-10(13)4-8(12)7-2-1-3-14-9(7)5-10/h2,8-9,11-13H,1,3-6H2/t8-,9-,10-/m1/s1.
What are the key properties of (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol?
(5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol has a molecular weight of 200.23 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8aR)-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromene-5,7-diol is sourced from PubChem (CID 23731075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).