but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane

C61H96BF3O33 — CID 91030286

IUPACbut-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane
SMILESC=CCCO.C=CCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F
InChIInChI=1S/C19H30O10.C18H26O10.C16H22O11.C4H10O.C4H8O.BF3/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20;1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;1-3-5-4-2;1-2-3-4-5;2-1(3)4/h15-19H,6-10H2,1-5H3;6,14-18H,1,7-9H2,2-5H3;12-16H,6H2,1-5H3;3-4H2,1-2H3;2,5H,1,3-4H2;/t15?,16-,17+,18?,19-;14?,15-,16+,17?,18-;12?,13-,14+,15?,16-;;;/m111.../s1
InChIKeyKHNXFRFVYSEXHS-NJGTWBJJSA-N
MW1425.21 g/mol
LogP4.05
Rot. Bonds29

About but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane

but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane (PubChem CID 91030286) has the molecular formula C61H96BF3O33 and a molecular weight of 1425.21 g/mol. Its IUPAC name is but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane.

Molecular Properties

Compound Namebut-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane
PubChem CID91030286
Molecular FormulaC61H96BF3O33
Molecular Weight1425.21 g/mol
Exact Mass1424.59
IUPAC Namebut-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane
SMILESC=CCCO.C=CCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F
InChIInChI=1S/C19H30O10.C18H26O10.C16H22O11.C4H10O.C4H8O.BF3/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20;1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;1-3-5-4-2;1-2-3-4-5;2-1(3)4/h15-19H,6-10H2,1-5H3;6,14-18H,1,7-9H2,2-5H3;12-16H,6H2,1-5H3;3-4H2,1-2H3;2,5H,1,3-4H2;/t15?,16-,17+,18?,19-;14?,15-,16+,17?,18-;12?,13-,14+,15?,16-;;;/m111.../s1
InChIKeyKHNXFRFVYSEXHS-NJGTWBJJSA-N
XLogP4.05
TPSA417.51 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
sodium;acetyl acetate;(2R,4S,5S)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;but-3-en-1-ol;ethoxyethane;(2R,4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(3R,4S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;trifluoroborane;acetate
CID 158398122
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319

Frequently Asked Questions

What is the IUPAC name of but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane?
The IUPAC name of but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane (CID 91030286) is but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane.
What is the SMILES notation for but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane?
The canonical SMILES for but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane is C=CCCO.C=CCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CC(=O)OCC1O[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F.
What is the InChIKey of but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane?
The InChIKey is KHNXFRFVYSEXHS-NJGTWBJJSA-N. The full InChI is InChI=1S/C19H30O10.C18H26O10.C16H22O11.C4H10O.C4H8O.BF3/c1-6-7-8-9-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20;1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;1-3-5-4-2;1-2-3-4-5;2-1(3)4/h15-19H,6-10H2,1-5H3;6,14-18H,1,7-9H2,2-5H3;12-16H,6H2,1-5H3;3-4H2,1-2H3;2,5H,1,3-4H2;/t15?,16-,17+,18?,19-;14?,15-,16+,17?,18-;12?,13-,14+,15?,16-;;;/m111.../s1.
What are the key properties of but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane?
but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane has a molecular weight of 1425.21 g/mol, XLogP of 4.05, 29 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-1-ol;ethoxyethane;[(3R,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-but-3-enoxyoxan-2-yl]methyl acetate;[(3R,4S,6R)-3,4,5-triacetyloxy-6-pentoxyoxan-2-yl]methyl acetate;trifluoroborane is sourced from PubChem (CID 91030286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).