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

C9H16O3 — CID 10877589

IUPAC(3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESC[C@H]1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5-8,10H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1
InChIKeyPZPDNDGZZCQEFV-HSNKUXOKSA-N
MW172.22 g/mol
LogP0.91
Rot. Bonds

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

(3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 10877589) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID10877589
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESC[C@H]1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5-8,10H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1
InChIKeyPZPDNDGZZCQEFV-HSNKUXOKSA-N
XLogP0.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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 (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 10877589) is (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is C[C@H]1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is PZPDNDGZZCQEFV-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-4-6(10)8-7(5)11-9(2,3)12-8/h5-8,10H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 172.22 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 10877589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).