(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride

C12H16ClNO4 — CID 11780716

IUPAC(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride
SMILESCC1(C)O[C@@H]2C(=O)N3CCCC[C@]3(C(=O)Cl)[C@@H]2O1
InChIInChI=1S/C12H16ClNO4/c1-11(2)17-7-8(18-11)12(10(13)16)5-3-4-6-14(12)9(7)15/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m0/s1
InChIKeyKJHOYQKKWKVIHP-JOAULVNJSA-N
MW273.72 g/mol
LogP1.04
Rot. Bonds1

About (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride

(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride (PubChem CID 11780716) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride.

Molecular Properties

Compound Name(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride
PubChem CID11780716
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride
SMILESCC1(C)O[C@@H]2C(=O)N3CCCC[C@]3(C(=O)Cl)[C@@H]2O1
InChIInChI=1S/C12H16ClNO4/c1-11(2)17-7-8(18-11)12(10(13)16)5-3-4-6-14(12)9(7)15/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m0/s1
InChIKeyKJHOYQKKWKVIHP-JOAULVNJSA-N
XLogP1.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride with MolForge

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Related Compounds

2,2-dimethyl-6,7,8,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
CID 75953062
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CID 72724683
(1R,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 134905834
(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102026058
(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
CID 71019394
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
CID 10375801
2-methyl-1-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235080
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
CID 67342047
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride?
The IUPAC name of (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride (CID 11780716) is (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride.
What is the SMILES notation for (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride?
The canonical SMILES for (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride is CC1(C)O[C@@H]2C(=O)N3CCCC[C@]3(C(=O)Cl)[C@@H]2O1.
What is the InChIKey of (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride?
The InChIKey is KJHOYQKKWKVIHP-JOAULVNJSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-11(2)17-7-8(18-11)12(10(13)16)5-3-4-6-14(12)9(7)15/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m0/s1.
What are the key properties of (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride?
(3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride has a molecular weight of 273.72 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bS)-2,2-dimethyl-4-oxo-3a,6,7,8,9,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizine-9a-carbonyl chloride is sourced from PubChem (CID 11780716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).