(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol

C12H18O4 — CID 101421330

IUPAC(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol
SMILESOC1C=C2CCC[C@@]2(C2OCCO2)CC1O
InChIInChI=1S/C12H18O4/c13-9-6-8-2-1-3-12(8,7-10(9)14)11-15-4-5-16-11/h6,9-11,13-14H,1-5,7H2/t9?,10?,12-/m1/s1
InChIKeyGCVGLDOFEFOVRD-RTYFJBAXSA-N
MW226.27 g/mol
LogP0.58
Rot. Bonds1

About (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol

(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol (PubChem CID 101421330) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol.

Molecular Properties

Compound Name(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol
PubChem CID101421330
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol
SMILESOC1C=C2CCC[C@@]2(C2OCCO2)CC1O
InChIInChI=1S/C12H18O4/c13-9-6-8-2-1-3-12(8,7-10(9)14)11-15-4-5-16-11/h6,9-11,13-14H,1-5,7H2/t9?,10?,12-/m1/s1
InChIKeyGCVGLDOFEFOVRD-RTYFJBAXSA-N
XLogP0.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
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 (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The IUPAC name of (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol (CID 101421330) is (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol.
What is the SMILES notation for (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The canonical SMILES for (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol is OC1C=C2CCC[C@@]2(C2OCCO2)CC1O.
What is the InChIKey of (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The InChIKey is GCVGLDOFEFOVRD-RTYFJBAXSA-N. The full InChI is InChI=1S/C12H18O4/c13-9-6-8-2-1-3-12(8,7-10(9)14)11-15-4-5-16-11/h6,9-11,13-14H,1-5,7H2/t9?,10?,12-/m1/s1.
What are the key properties of (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol?
(3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol has a molecular weight of 226.27 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-(1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydroindene-5,6-diol is sourced from PubChem (CID 101421330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).