(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C9H13ClO3 — CID 10774585

IUPAC(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@H]1O[C@H](Cl)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H13ClO3/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8H,1H2,2-3H3/t5-,6-,7-,8+/m1/s1
InChIKeyMEPJEGMUGIZLRS-XUTVFYLZSA-N
MW204.65 g/mol
LogP1.66
Rot. Bonds1

About (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 10774585) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID10774585
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@H]1O[C@H](Cl)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H13ClO3/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8H,1H2,2-3H3/t5-,6-,7-,8+/m1/s1
InChIKeyMEPJEGMUGIZLRS-XUTVFYLZSA-N
XLogP1.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,6R,6aR)-4-chloro-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101076376
7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 163239207
(4S)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 89495539
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
(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
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 10774585) is (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is C=C[C@H]1O[C@H](Cl)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is MEPJEGMUGIZLRS-XUTVFYLZSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8H,1H2,2-3H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 204.65 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 10774585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).