[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate

C9H14O6 — CID 11085259

IUPAC[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
SMILESCC1(C)O[C@@H]2[C@H](OC=O)CO[C@]2(CO)O1
InChIInChI=1S/C9H14O6/c1-8(2)14-7-6(12-5-11)3-13-9(7,4-10)15-8/h5-7,10H,3-4H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyBHUMVUROCFWIQG-ZXFLCMHBSA-N
MW218.20 g/mol
LogP-0.60
Rot. Bonds3

About [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate

[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate (PubChem CID 11085259) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
PubChem CID11085259
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate
SMILESCC1(C)O[C@@H]2[C@H](OC=O)CO[C@]2(CO)O1
InChIInChI=1S/C9H14O6/c1-8(2)14-7-6(12-5-11)3-13-9(7,4-10)15-8/h5-7,10H,3-4H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyBHUMVUROCFWIQG-ZXFLCMHBSA-N
XLogP-0.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate with MolForge

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Related Compounds

(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
CID 10649522
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
azido sulfamate;[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methanol
CID 87397175
(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 160933519
[(3aS,6S,7aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol
CID 142892816
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 45039611
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
CID 10626041

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate?
The IUPAC name of [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate (CID 11085259) is [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate.
What is the SMILES notation for [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate?
The canonical SMILES for [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate is CC1(C)O[C@@H]2[C@H](OC=O)CO[C@]2(CO)O1.
What is the InChIKey of [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate?
The InChIKey is BHUMVUROCFWIQG-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H14O6/c1-8(2)14-7-6(12-5-11)3-13-9(7,4-10)15-8/h5-7,10H,3-4H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate?
[(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate has a molecular weight of 218.20 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] formate is sourced from PubChem (CID 11085259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).