(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one

C9H12O3 — CID 155273429

IUPAC(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one
SMILESO=C1O[C@H]2/C=C\CCCC[C@@H]2O1
InChIInChI=1S/C9H12O3/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2/b5-3-/t7-,8-/m0/s1
InChIKeyYQTZQNHIXNJSPG-AEDVTNKESA-N
MW168.19 g/mol
LogP2.02
Rot. Bonds

About (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one

(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one (PubChem CID 155273429) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one
PubChem CID155273429
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one
SMILESO=C1O[C@H]2/C=C\CCCC[C@@H]2O1
InChIInChI=1S/C9H12O3/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2/b5-3-/t7-,8-/m0/s1
InChIKeyYQTZQNHIXNJSPG-AEDVTNKESA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one?
The IUPAC name of (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one (CID 155273429) is (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one.
What is the SMILES notation for (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one?
The canonical SMILES for (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one is O=C1O[C@H]2/C=C\CCCC[C@@H]2O1.
What is the InChIKey of (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one?
The InChIKey is YQTZQNHIXNJSPG-AEDVTNKESA-N. The full InChI is InChI=1S/C9H12O3/c10-9-11-7-5-3-1-2-4-6-8(7)12-9/h3,5,7-8H,1-2,4,6H2/b5-3-/t7-,8-/m0/s1.
What are the key properties of (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one?
(3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one has a molecular weight of 168.19 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,9aS)-3a,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-2-one is sourced from PubChem (CID 155273429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).