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

C13H20O5 — CID 134882971

IUPAC(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESC=C1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O5/c1-7-9-11(18-13(4,5)17-9)10(15-7)8-6-14-12(2,3)16-8/h8-11H,1,6H2,2-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyXBOXCKJXBXIQBJ-LNFKQOIKSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

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

(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 134882971) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID134882971
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESC=C1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O5/c1-7-9-11(18-13(4,5)17-9)10(15-7)8-6-14-12(2,3)16-8/h8-11H,1,6H2,2-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyXBOXCKJXBXIQBJ-LNFKQOIKSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-2-propenyl-
CID 209755
(3aS,6R,6aS)-4-(difluoromethylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 14481144
1,2:5,6-Bis-O-(1-methylethylidene)-3-O-2-propen-1-yl-alpha-D-glucofuranose
CID 10979497
(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 12111061
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 14015748
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11277987
(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hepta-1,6-dienylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 12186734
(4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-methylidene-1,3-dioxolane
CID 15638067
(6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134830772
(3aS,4R,6S,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852417
[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
CID 134930566
[(2Z)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
CID 134930568

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 134882971) is (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is C=C1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is XBOXCKJXBXIQBJ-LNFKQOIKSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-9-11(18-13(4,5)17-9)10(15-7)8-6-14-12(2,3)16-8/h8-11H,1,6H2,2-5H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 256.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 134882971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).