(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole

C16H20O2 — CID 122215645

IUPAC(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole
SMILESC=CCC[C@]12OC(C)(C)O[C@H]1Cc1ccccc12
InChIInChI=1S/C16H20O2/c1-4-5-10-16-13-9-7-6-8-12(13)11-14(16)17-15(2,3)18-16/h4,6-9,14H,1,5,10-11H2,2-3H3/t14-,16+/m0/s1
InChIKeyRQZPMWCRDBGIRH-GOEBONIOSA-N
MW244.33 g/mol
LogP3.56
Rot. Bonds3

About (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole

(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole (PubChem CID 122215645) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole
PubChem CID122215645
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole
SMILESC=CCC[C@]12OC(C)(C)O[C@H]1Cc1ccccc12
InChIInChI=1S/C16H20O2/c1-4-5-10-16-13-9-7-6-8-12(13)11-14(16)17-15(2,3)18-16/h4,6-9,14H,1,5,10-11H2,2-3H3/t14-,16+/m0/s1
InChIKeyRQZPMWCRDBGIRH-GOEBONIOSA-N
XLogP3.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole?
The IUPAC name of (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole (CID 122215645) is (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole.
What is the SMILES notation for (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole?
The canonical SMILES for (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole is C=CCC[C@]12OC(C)(C)O[C@H]1Cc1ccccc12.
What is the InChIKey of (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole?
The InChIKey is RQZPMWCRDBGIRH-GOEBONIOSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-5-10-16-13-9-7-6-8-12(13)11-14(16)17-15(2,3)18-16/h4,6-9,14H,1,5,10-11H2,2-3H3/t14-,16+/m0/s1.
What are the key properties of (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole?
(3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole has a molecular weight of 244.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-but-3-enyl-2,2-dimethyl-3a,4-dihydroindeno[1,2-d][1,3]dioxole is sourced from PubChem (CID 122215645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).