1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one

C17H28O6 — CID 10087889

IUPAC1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one
SMILESCOC(/C=C(/C)O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C17H28O6/c1-10(18)8-12(20-5)6-7-14-13(9-11(2)19)15-16(21-14)23-17(3,4)22-15/h8,12-16,18H,6-7,9H2,1-5H3/b10-8-/t12?,13-,14-,15-,16-/m1/s1
InChIKeyYIBHYJCAYMEWFF-RYTQBFGLSA-N
MW328.41 g/mol
LogP2.72
Rot. Bonds7

About 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one

1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one (PubChem CID 10087889) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one
PubChem CID10087889
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one
SMILESCOC(/C=C(/C)O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C17H28O6/c1-10(18)8-12(20-5)6-7-14-13(9-11(2)19)15-16(21-14)23-17(3,4)22-15/h8,12-16,18H,6-7,9H2,1-5H3/b10-8-/t12?,13-,14-,15-,16-/m1/s1
InChIKeyYIBHYJCAYMEWFF-RYTQBFGLSA-N
XLogP2.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one?
The IUPAC name of 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one (CID 10087889) is 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one.
What is the SMILES notation for 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one?
The canonical SMILES for 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one is COC(/C=C(/C)O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O.
What is the InChIKey of 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one?
The InChIKey is YIBHYJCAYMEWFF-RYTQBFGLSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(18)8-12(20-5)6-7-14-13(9-11(2)19)15-16(21-14)23-17(3,4)22-15/h8,12-16,18H,6-7,9H2,1-5H3/b10-8-/t12?,13-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one?
1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one has a molecular weight of 328.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,6aR)-5-[(Z)-5-hydroxy-3-methoxyhex-4-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propan-2-one is sourced from PubChem (CID 10087889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).