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

C10H18O4 — CID 126455451

IUPAC(3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CC[C@]2(O)CCO)O1
InChIInChI=1S/C10H18O4/c1-9(2)13-7-3-4-10(12,5-6-11)8(7)14-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyWLKCFWOAOSFUQY-MRTMQBJTSA-N
MW202.25 g/mol
LogP0.41
Rot. Bonds2

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

(3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 126455451) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID126455451
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CC[C@]2(O)CCO)O1
InChIInChI=1S/C10H18O4/c1-9(2)13-7-3-4-10(12,5-6-11)8(7)14-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyWLKCFWOAOSFUQY-MRTMQBJTSA-N
XLogP0.41
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 ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol (CID 126455451) is (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](CC[C@]2(O)CCO)O1.
What is the InChIKey of (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is WLKCFWOAOSFUQY-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(2)13-7-3-4-10(12,5-6-11)8(7)14-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 202.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 126455451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).