1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone

C17H30O4 — CID 15511534

IUPAC1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C17H30O4/c1-10(2)12-7-8-17(4)13(9-14(21-17)11(3)18)15(12)16(19-5)20-6/h10,12-16H,7-9H2,1-6H3/t12-,13-,14+,15-,17+/m1/s1
InChIKeyOCYUYJFVEABSMX-GAGVYUBLSA-N
MW298.42 g/mol
LogP3.04
Rot. Bonds5

About 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone

1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone (PubChem CID 15511534) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone
PubChem CID15511534
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C17H30O4/c1-10(2)12-7-8-17(4)13(9-14(21-17)11(3)18)15(12)16(19-5)20-6/h10,12-16H,7-9H2,1-6H3/t12-,13-,14+,15-,17+/m1/s1
InChIKeyOCYUYJFVEABSMX-GAGVYUBLSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 177398832
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
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CID 53348585
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
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CID 143971669
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CID 70591269
(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
CID 12832902
[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
CID 135009207
4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone (CID 15511534) is 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone is COC(OC)[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H](C(C)=O)C[C@H]12.
What is the InChIKey of 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone?
The InChIKey is OCYUYJFVEABSMX-GAGVYUBLSA-N. The full InChI is InChI=1S/C17H30O4/c1-10(2)12-7-8-17(4)13(9-14(21-17)11(3)18)15(12)16(19-5)20-6/h10,12-16H,7-9H2,1-6H3/t12-,13-,14+,15-,17+/m1/s1.
What are the key properties of 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone?
1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone has a molecular weight of 298.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,4R,5R,7aS)-4-(dimethoxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 15511534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).