[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate

C13H20O5 — CID 10967094

IUPAC[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-4-5-10(15)16-9-7-6-8(14)11-12(9)18-13(2,3)17-11/h6-9,11-12,14H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyZOLUOFGHSCWTDR-LLHIFLOGSA-N
MW256.30 g/mol
LogP1.15
Rot. Bonds3

About [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate

[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate (PubChem CID 10967094) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate
PubChem CID10967094
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O5/c1-4-5-10(15)16-9-7-6-8(14)11-12(9)18-13(2,3)17-11/h6-9,11-12,14H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyZOLUOFGHSCWTDR-LLHIFLOGSA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
CID 23256437
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
[(6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methyl carbonate
CID 130245409
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673
[(4R,6R,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] pentanoate
CID 172641810
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
N-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]butanamide
CID 25269638
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate?
The IUPAC name of [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate (CID 10967094) is [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate.
What is the SMILES notation for [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate?
The canonical SMILES for [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate is CCCC(=O)O[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate?
The InChIKey is ZOLUOFGHSCWTDR-LLHIFLOGSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-10(15)16-9-7-6-8(14)11-12(9)18-13(2,3)17-11/h6-9,11-12,14H,4-5H2,1-3H3/t8-,9+,11+,12-/m1/s1.
What are the key properties of [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate?
[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate has a molecular weight of 256.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate is sourced from PubChem (CID 10967094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).