4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

C31H46O4Si — CID 163681933

IUPAC4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CC[C@H](C)[C@H](C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H46O4Si/c1-9-10-13-21(2)22(3)18-19-24-26(35-36(7,8)31(4,5)6)20-27-29(24)25-16-11-14-23(30(25)34-27)15-12-17-28(32)33/h11,14,16,18-19,21-22,24,26-27,29H,12-13,15,17,20H2,1-8H3,(H,32,33)/b19-18+/t21-,22+,24-,26+,27-,29-/m0/s1
InChIKeySMZCIRKNPDYPOU-OMCQIAPMSA-N
MW510.79 g/mol
LogP7.59
Rot. Bonds10

About 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (PubChem CID 163681933) has the molecular formula C31H46O4Si and a molecular weight of 510.79 g/mol. Its IUPAC name is 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
PubChem CID163681933
Molecular FormulaC31H46O4Si
Molecular Weight510.79 g/mol
Exact Mass510.32
IUPAC Name4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
SMILESCC#CC[C@H](C)[C@H](C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H46O4Si/c1-9-10-13-21(2)22(3)18-19-24-26(35-36(7,8)31(4,5)6)20-27-29(24)25-16-11-14-23(30(25)34-27)15-12-17-28(32)33/h11,14,16,18-19,21-22,24,26-27,29H,12-13,15,17,20H2,1-8H3,(H,32,33)/b19-18+/t21-,22+,24-,26+,27-,29-/m0/s1
InChIKeySMZCIRKNPDYPOU-OMCQIAPMSA-N
XLogP7.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The IUPAC name of 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid (CID 163681933) is 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The canonical SMILES for 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is CC#CC[C@H](C)[C@H](C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
The InChIKey is SMZCIRKNPDYPOU-OMCQIAPMSA-N. The full InChI is InChI=1S/C31H46O4Si/c1-9-10-13-21(2)22(3)18-19-24-26(35-36(7,8)31(4,5)6)20-27-29(24)25-16-11-14-23(30(25)34-27)15-12-17-28(32)33/h11,14,16,18-19,21-22,24,26-27,29H,12-13,15,17,20H2,1-8H3,(H,32,33)/b19-18+/t21-,22+,24-,26+,27-,29-/m0/s1.
What are the key properties of 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid?
4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid has a molecular weight of 510.79 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 163681933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).