(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one

C12H16O3 — CID 91561582

IUPAC(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
SMILESO=C1O[C@@H]2C=CCCCCCC=C[C@H]2O1
InChIInChI=1S/C12H16O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11(10)15-12/h6-11H,1-5H2/t10-,11-/m1/s1
InChIKeyGKGGHALEJBNBGK-GHMZBOCLSA-N
MW208.26 g/mol
LogP2.97
Rot. Bonds

About (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one

(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one (PubChem CID 91561582) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
PubChem CID91561582
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
SMILESO=C1O[C@@H]2C=CCCCCCC=C[C@H]2O1
InChIInChI=1S/C12H16O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11(10)15-12/h6-11H,1-5H2/t10-,11-/m1/s1
InChIKeyGKGGHALEJBNBGK-GHMZBOCLSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one?
The IUPAC name of (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one (CID 91561582) is (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one.
What is the SMILES notation for (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one?
The canonical SMILES for (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one is O=C1O[C@@H]2C=CCCCCCC=C[C@H]2O1.
What is the InChIKey of (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one?
The InChIKey is GKGGHALEJBNBGK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16O3/c13-12-14-10-8-6-4-2-1-3-5-7-9-11(10)15-12/h6-11H,1-5H2/t10-,11-/m1/s1.
What are the key properties of (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one?
(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one is sourced from PubChem (CID 91561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).