(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C12H18ClNO6 — CID 11748822

IUPAC(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@](Cl)(N=O)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H18ClNO6/c1-10(2)16-5-6(17-10)7-8-9(12(13,14-15)19-7)20-11(3,4)18-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-,12-/m0/s1
InChIKeyVXEARSPYYHFGDA-WZQRHETMSA-N
MW307.73 g/mol
LogP1.72
Rot. Bonds2

About (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 11748822) has the molecular formula C12H18ClNO6 and a molecular weight of 307.73 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID11748822
Molecular FormulaC12H18ClNO6
Molecular Weight307.73 g/mol
Exact Mass307.08
IUPAC Name(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@](Cl)(N=O)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H18ClNO6/c1-10(2)16-5-6(17-10)7-8-9(12(13,14-15)19-7)20-11(3,4)18-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-,12-/m0/s1
InChIKeyVXEARSPYYHFGDA-WZQRHETMSA-N
XLogP1.72
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Related Compounds

(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
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 90365268
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
(1R,2S,6S,7R,9R)-7-chloro-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11808046
(3aS,5R,6aR)-6-chloro-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45038624
(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
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(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
(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
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 10025155
(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonitrile oxide
CID 101003430

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 11748822) is (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CC1(C)OC[C@@H]([C@H]2O[C@@](Cl)(N=O)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is VXEARSPYYHFGDA-WZQRHETMSA-N. The full InChI is InChI=1S/C12H18ClNO6/c1-10(2)16-5-6(17-10)7-8-9(12(13,14-15)19-7)20-11(3,4)18-8/h6-9H,5H2,1-4H3/t6-,7+,8-,9-,12-/m0/s1.
What are the key properties of (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 307.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-4-chloro-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-nitroso-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 11748822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).