4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol

C18H30O6 — CID 11046132

About 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol

4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol (PubChem CID 11046132) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol
• PubChem CID: 11046132
• Molecular Formula: C18H30O6
• Molecular Weight: 342.43 g/mol
• Exact Mass: 342.20
• IUPAC Name: 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol
• SMILES: C=C[C@]1(CCCCO)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C18H30O6/c1-6-18(9-7-8-10-19)13(12-11-20-16(2,3)22-12)21-15-14(18)23-17(4,5)24-15/h6,12-15,19H,1,7-11H2,2-5H3/t12-,13-,14+,15-,18+/m1/s1
• InChIKey: YLNPMMZDSYFFMR-NSIVTLKISA-N
• XLogP: 2.35
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.43
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol?

The IUPAC name of 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol (CID 11046132) is 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol.

What is the SMILES notation for 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol?

The canonical SMILES for 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol is C=C[C@]1(CCCCO)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol?

The InChIKey is YLNPMMZDSYFFMR-NSIVTLKISA-N. The full InChI is InChI=1S/C18H30O6/c1-6-18(9-7-8-10-19)13(12-11-20-16(2,3)22-12)21-15-14(18)23-17(4,5)24-15/h6,12-15,19H,1,7-11H2,2-5H3/t12-,13-,14+,15-,18+/m1/s1.

What are the key properties of 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol?

4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol has a molecular weight of 342.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol is sourced from PubChem (CID 11046132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).