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

C17H31FO5 — CID 122453429

IUPAC(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCCCCOC[C@@]1(CF)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC
InChIInChI=1S/C17H31FO5/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15H,5-12H2,1-4H3/t13-,14?,15+,17+/m0/s1
InChIKeyOATPYYPWORXRHM-UNHJMDIJSA-N
MW334.43 g/mol
LogP3.20
Rot. Bonds10

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

(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 122453429) has the molecular formula C17H31FO5 and a molecular weight of 334.43 g/mol. Its IUPAC name is (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID122453429
Molecular FormulaC17H31FO5
Molecular Weight334.43 g/mol
Exact Mass334.22
IUPAC Name(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCCCCOC[C@@]1(CF)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC
InChIInChI=1S/C17H31FO5/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15H,5-12H2,1-4H3/t13-,14?,15+,17+/m0/s1
InChIKeyOATPYYPWORXRHM-UNHJMDIJSA-N
XLogP3.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Related Compounds

[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102325486
[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 88576267
(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 88576273
(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 170150469
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
(2R,3R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-3-(fluoromethyl)oxolan-2-ol
CID 90339210
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 122453429) is (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is CCCCOC[C@@]1(CF)O[C@H]2OC(C)(C)O[C@H]2C1OCCCC.
What is the InChIKey of (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is OATPYYPWORXRHM-UNHJMDIJSA-N. The full InChI is InChI=1S/C17H31FO5/c1-5-7-9-19-12-17(11-18)14(20-10-8-6-2)13-15(23-17)22-16(3,4)21-13/h13-15H,5-12H2,1-4H3/t13-,14?,15+,17+/m0/s1.
What are the key properties of (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 334.43 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 122453429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).