(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C13H21Cl2NO5 — CID 72736054

IUPAC(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(Cl)Cl)N(O)[C@H]2[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H21Cl2NO5/c1-12(2)18-5-6(19-12)7-9-10(21-13(3,4)20-9)8(11(14)15)16(7)17/h6-11,17H,5H2,1-4H3/t6-,7-,8-,9-,10+/m0/s1
InChIKeyIKHSHSRYRARHIW-BQHMLIOBSA-N
MW342.22 g/mol
LogP1.90
Rot. Bonds2

About (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 72736054) has the molecular formula C13H21Cl2NO5 and a molecular weight of 342.22 g/mol. Its IUPAC name is (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID72736054
Molecular FormulaC13H21Cl2NO5
Molecular Weight342.22 g/mol
Exact Mass341.08
IUPAC Name(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(Cl)Cl)N(O)[C@H]2[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H21Cl2NO5/c1-12(2)18-5-6(19-12)7-9-10(21-13(3,4)20-9)8(11(14)15)16(7)17/h6-11,17H,5H2,1-4H3/t6-,7-,8-,9-,10+/m0/s1
InChIKeyIKHSHSRYRARHIW-BQHMLIOBSA-N
XLogP1.90
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Related Compounds

2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
[(1R,2R,6S,7S,10R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 135028280
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
CID 135019547
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(Z)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 101004851
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(3aS,4S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101211706
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 72736054) is (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(Cl)Cl)N(O)[C@H]2[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is IKHSHSRYRARHIW-BQHMLIOBSA-N. The full InChI is InChI=1S/C13H21Cl2NO5/c1-12(2)18-5-6(19-12)7-9-10(21-13(3,4)20-9)8(11(14)15)16(7)17/h6-11,17H,5H2,1-4H3/t6-,7-,8-,9-,10+/m0/s1.
What are the key properties of (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 342.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 72736054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).