[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate

C14H20O6 — CID 10517154

IUPAC[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate
SMILESCC(=O)O[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-8(15)17-10-6-5-7-11(18-9(2)16)13-12(10)19-14(3,4)20-13/h5-6,10-13H,7H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeySIGUYRVRVXJJNH-MROQNXINSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds2

About [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate

[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate (PubChem CID 10517154) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate
PubChem CID10517154
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate
SMILESCC(=O)O[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-8(15)17-10-6-5-7-11(18-9(2)16)13-12(10)19-14(3,4)20-13/h5-6,10-13H,7H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeySIGUYRVRVXJJNH-MROQNXINSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
methyl (E)-5-[(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-2-yl]pent-4-enoate
CID 12041137
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate?
The IUPAC name of [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate (CID 10517154) is [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate.
What is the SMILES notation for [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate?
The canonical SMILES for [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate is CC(=O)O[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate?
The InChIKey is SIGUYRVRVXJJNH-MROQNXINSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(15)17-10-6-5-7-11(18-9(2)16)13-12(10)19-14(3,4)20-13/h5-6,10-13H,7H2,1-4H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate?
[(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate has a molecular weight of 284.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,8S,8aR)-4-acetyloxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl] acetate is sourced from PubChem (CID 10517154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).