1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone

C18H32O6 — CID 118592118

IUPAC1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCCCCOC[C@@]1(C(C)=O)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC
InChIInChI=1S/C18H32O6/c1-6-8-10-20-12-18(13(3)19)15(21-11-9-7-2)14-16(24-18)23-17(4,5)22-14/h14-16H,6-12H2,1-5H3/t14-,15?,16+,18-/m0/s1
InChIKeyNXIWVBHLEACWDX-NCKFVVHJSA-N
MW344.45 g/mol
LogP2.82
Rot. Bonds10

About 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone

1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone (PubChem CID 118592118) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
PubChem CID118592118
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCCCCOC[C@@]1(C(C)=O)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC
InChIInChI=1S/C18H32O6/c1-6-8-10-20-12-18(13(3)19)15(21-11-9-7-2)14-16(24-18)23-17(4,5)22-14/h14-16H,6-12H2,1-5H3/t14-,15?,16+,18-/m0/s1
InChIKeyNXIWVBHLEACWDX-NCKFVVHJSA-N
XLogP2.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The IUPAC name of 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone (CID 118592118) is 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The canonical SMILES for 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone is CCCCOC[C@@]1(C(C)=O)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC.
What is the InChIKey of 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The InChIKey is NXIWVBHLEACWDX-NCKFVVHJSA-N. The full InChI is InChI=1S/C18H32O6/c1-6-8-10-20-12-18(13(3)19)15(21-11-9-7-2)14-16(24-18)23-17(4,5)22-14/h14-16H,6-12H2,1-5H3/t14-,15?,16+,18-/m0/s1.
What are the key properties of 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone has a molecular weight of 344.45 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone is sourced from PubChem (CID 118592118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).