(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C9H16O4 — CID 134974476

IUPAC(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)OC2C(O)[C@@H](CO)C[C@H]2O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-3-5(4-10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8?/m1/s1
InChIKeyBSSJGLGSOGCFIB-INFAEJQFSA-N
MW188.22 g/mol
LogP-0.12
Rot. Bonds1

About (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 134974476) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID134974476
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)OC2C(O)[C@@H](CO)C[C@H]2O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-3-5(4-10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8?/m1/s1
InChIKeyBSSJGLGSOGCFIB-INFAEJQFSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 134974476) is (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)OC2C(O)[C@@H](CO)C[C@H]2O1.
What is the InChIKey of (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is BSSJGLGSOGCFIB-INFAEJQFSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)12-6-3-5(4-10)7(11)8(6)13-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6-,7?,8?/m1/s1.
What are the key properties of (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 188.22 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 134974476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).