[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate

C11H14O6 — CID 11333960

IUPAC[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C(C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O6/c1-11(2)16-8-6(5-12)4-7(9(8)17-11)15-10(13)14-3/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1
InChIKeyDCIPJRDKIQHYDW-HLTSFMKQSA-N
MW242.23 g/mol
LogP0.80
Rot. Bonds2

About [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate

[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate (PubChem CID 11333960) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
PubChem CID11333960
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C(C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O6/c1-11(2)16-8-6(5-12)4-7(9(8)17-11)15-10(13)14-3/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1
InChIKeyDCIPJRDKIQHYDW-HLTSFMKQSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 135074465
2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 10329698
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanone
CID 11819684
(3aR,6aS)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 12179764
2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 19000571
2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 19000707
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58750216
(3AS,4S,6aR)-6-formyl-2,2-dimethyl-3a,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-4-yl acetate
CID 156441935
(4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl) acetate
CID 156441936
[(1R,2S)-2-acetyloxy-4-formylcyclopent-3-en-1-yl] acetate
CID 10013396
(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10514305
(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10680136

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The IUPAC name of [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate (CID 11333960) is [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate.
What is the SMILES notation for [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The canonical SMILES for [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate is COC(=O)O[C@@H]1C=C(C=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
The InChIKey is DCIPJRDKIQHYDW-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H14O6/c1-11(2)16-8-6(5-12)4-7(9(8)17-11)15-10(13)14-3/h4-5,7-9H,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate?
[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate has a molecular weight of 242.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate is sourced from PubChem (CID 11333960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).