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

C10H18O4 — CID 10262245

IUPAC(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CCO)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C10H18O4/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyKNYQEMAYJZEYLX-MAUMQABQSA-N
MW202.25 g/mol
LogP0.27
Rot. Bonds2

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

(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 10262245) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID10262245
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CCO)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C10H18O4/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyKNYQEMAYJZEYLX-MAUMQABQSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 10262245) is (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](CCO)C[C@H](O)[C@@H]2O1.
What is the InChIKey of (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is KNYQEMAYJZEYLX-MAUMQABQSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2)13-8-6(3-4-11)5-7(12)9(8)14-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 202.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 10262245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).