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

C9H16O3 — CID 11457945

IUPAC[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)CC[C@@H]2O1
InChIInChI=1S/C9H16O3/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyJEKXDBJKESFWRL-GJMOJQLCSA-N
MW172.22 g/mol
LogP0.91
Rot. Bonds1

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

[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol (PubChem CID 11457945) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
PubChem CID11457945
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)CC[C@@H]2O1
InChIInChI=1S/C9H16O3/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyJEKXDBJKESFWRL-GJMOJQLCSA-N
XLogP0.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol?
The IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol (CID 11457945) is [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol?
The canonical SMILES for [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)CC[C@@H]2O1.
What is the InChIKey of [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol?
The InChIKey is JEKXDBJKESFWRL-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)11-7-4-3-6(5-10)8(7)12-9/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol?
[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol has a molecular weight of 172.22 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol is sourced from PubChem (CID 11457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).