[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate

C33H56O7Si — CID 101248716

IUPAC[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(O)[C@H](CCOC(C)=O)OC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21
InChIInChI=1S/C33H56O7Si/c1-13-14-28-30-23(8)15-16-27(24(9)19-38-41(20(2)3,21(4)5)22(6)7)31(30)32(40-28)33(12,36)29(39-26(11)35)17-18-37-25(10)34/h1,15,20-22,24,27-32,36H,14,16-19H2,2-12H3/t24-,27-,28-,29+,30-,31-,32-,33+/m1/s1
InChIKeyHRYOYHUIXYKCIY-ZIXWWDBFSA-N
MW592.89 g/mol
LogP6.44
Rot. Bonds14

About [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate

[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate (PubChem CID 101248716) has the molecular formula C33H56O7Si and a molecular weight of 592.89 g/mol. Its IUPAC name is [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate
PubChem CID101248716
Molecular FormulaC33H56O7Si
Molecular Weight592.89 g/mol
Exact Mass592.38
IUPAC Name[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate
SMILESC#CC[C@H]1O[C@@H]([C@@](C)(O)[C@H](CCOC(C)=O)OC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21
InChIInChI=1S/C33H56O7Si/c1-13-14-28-30-23(8)15-16-27(24(9)19-38-41(20(2)3,21(4)5)22(6)7)31(30)32(40-28)33(12,36)29(39-26(11)35)17-18-37-25(10)34/h1,15,20-22,24,27-32,36H,14,16-19H2,2-12H3/t24-,27-,28-,29+,30-,31-,32-,33+/m1/s1
InChIKeyHRYOYHUIXYKCIY-ZIXWWDBFSA-N
XLogP6.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate?
The IUPAC name of [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate (CID 101248716) is [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate.
What is the SMILES notation for [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate?
The canonical SMILES for [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate is C#CC[C@H]1O[C@@H]([C@@](C)(O)[C@H](CCOC(C)=O)OC(C)=O)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21.
What is the InChIKey of [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate?
The InChIKey is HRYOYHUIXYKCIY-ZIXWWDBFSA-N. The full InChI is InChI=1S/C33H56O7Si/c1-13-14-28-30-23(8)15-16-27(24(9)19-38-41(20(2)3,21(4)5)22(6)7)31(30)32(40-28)33(12,36)29(39-26(11)35)17-18-37-25(10)34/h1,15,20-22,24,27-32,36H,14,16-19H2,2-12H3/t24-,27-,28-,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate?
[(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate has a molecular weight of 592.89 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3-acetyloxy-4-hydroxypentyl] acetate is sourced from PubChem (CID 101248716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).