(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C21H36O6 — CID 166449101

IUPAC(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCC/C=C\CCCO[C@H]1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-22-19-18-17(26-21(4,5)27-18)16(24-19)15-14-23-20(2,3)25-15/h9-10,15-19H,6-8,11-14H2,1-5H3/b10-9-/t15-,16+,17-,18-,19-/m0/s1
InChIKeyHHOHZAGSGHUSBF-FFQRLJMASA-N
MW384.51 g/mol
LogP3.93
Rot. Bonds9

About (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 166449101) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID166449101
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCC/C=C\CCCO[C@H]1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-22-19-18-17(26-21(4,5)27-18)16(24-19)15-14-23-20(2,3)25-15/h9-10,15-19H,6-8,11-14H2,1-5H3/b10-9-/t15-,16+,17-,18-,19-/m0/s1
InChIKeyHHOHZAGSGHUSBF-FFQRLJMASA-N
XLogP3.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 166449101) is (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCCC/C=C\CCCO[C@H]1O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is HHOHZAGSGHUSBF-FFQRLJMASA-N. The full InChI is InChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-22-19-18-17(26-21(4,5)27-18)16(24-19)15-14-23-20(2,3)25-15/h9-10,15-19H,6-8,11-14H2,1-5H3/b10-9-/t15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 384.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-[(Z)-non-4-enoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 166449101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).