[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate

C17H26O4 — CID 23253669

IUPAC[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C[C@@H]2O/C(=C\C=C(C)C)[C@](C)(O)[C@H]12
InChIInChI=1S/C17H26O4/c1-10(2)6-7-15-17(5,19)16-13(20-12(4)18)8-11(3)9-14(16)21-15/h6-7,11,13-14,16,19H,8-9H2,1-5H3/b15-7-/t11-,13+,14+,16-,17+/m1/s1
InChIKeyLZHNJRCZLXOMBQ-AOYZYHFZSA-N
MW294.39 g/mol
LogP2.96
Rot. Bonds2

About [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate

[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate (PubChem CID 23253669) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate
PubChem CID23253669
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C[C@@H]2O/C(=C\C=C(C)C)[C@](C)(O)[C@H]12
InChIInChI=1S/C17H26O4/c1-10(2)6-7-15-17(5,19)16-13(20-12(4)18)8-11(3)9-14(16)21-15/h6-7,11,13-14,16,19H,8-9H2,1-5H3/b15-7-/t11-,13+,14+,16-,17+/m1/s1
InChIKeyLZHNJRCZLXOMBQ-AOYZYHFZSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate with MolForge

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Related Compounds

(2Z,3R,3aR,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 10399769
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
(2-ethyl-4-methylcyclopentyl) acetate
CID 153203207
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
CID 75220968
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896

Frequently Asked Questions

What is the IUPAC name of [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate?
The IUPAC name of [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate (CID 23253669) is [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate?
The canonical SMILES for [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C[C@@H]2O/C(=C\C=C(C)C)[C@](C)(O)[C@H]12.
What is the InChIKey of [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate?
The InChIKey is LZHNJRCZLXOMBQ-AOYZYHFZSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)6-7-15-17(5,19)16-13(20-12(4)18)8-11(3)9-14(16)21-15/h6-7,11,13-14,16,19H,8-9H2,1-5H3/b15-7-/t11-,13+,14+,16-,17+/m1/s1.
What are the key properties of [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate?
[(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,3R,3aS,4S,6S,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 23253669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).