(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one

C11H16O4 — CID 135057246

IUPAC(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
SMILESCCCCOC[C@H]1C=C[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H16O4/c1-2-3-6-13-7-8-4-5-9-10(8)15-11(12)14-9/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyVFLYDZZWOBVOAG-KXUCPTDWSA-N
MW212.24 g/mol
LogP1.89
Rot. Bonds5

About (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one

(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one (PubChem CID 135057246) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
PubChem CID135057246
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
SMILESCCCCOC[C@H]1C=C[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H16O4/c1-2-3-6-13-7-8-4-5-9-10(8)15-11(12)14-9/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9+,10-/m1/s1
InChIKeyVFLYDZZWOBVOAG-KXUCPTDWSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2H-furan-5-one
CID 134989172
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
[(1S,4R)-4-methoxycarbonyloxycyclopent-2-en-1-yl]methyl methyl carbonate
CID 10955368
Tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22618971
Tert-butyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 22618979
Tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
Methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 23064811
(3R,4S,5S,6E,10E)-5-methoxy-4-(methoxymethoxy)-3-methyl-1-oxacyclododeca-6,10-diene
CID 57586742
(3S,4S,5R)-6-[(2E)-hepta-2,6-dienoxy]-3-methoxy-4-(methoxymethoxy)-5-methylhex-1-ene
CID 57586748
Methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate
CID 59046590
(3aR,4S,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl methyl carbonate
CID 59608008

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The IUPAC name of (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one (CID 135057246) is (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one.
What is the SMILES notation for (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The canonical SMILES for (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one is CCCCOC[C@H]1C=C[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
The InChIKey is VFLYDZZWOBVOAG-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-6-13-7-8-4-5-9-10(8)15-11(12)14-9/h4-5,8-10H,2-3,6-7H2,1H3/t8-,9+,10-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one?
(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one is sourced from PubChem (CID 135057246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).