methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C31H44O5Si — CID 71134766

IUPACmethyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCC#CC[C@H](C)C(=O)/C=C/[C@H]1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@H]2Oc3c(CCCC(=O)OC)cccc3[C@H]12
InChIInChI=1S/C31H44O5Si/c1-8-9-12-21(2)26(32)18-17-24-23(20-31(3,4)37(6,7)34)19-27-29(24)25-15-10-13-22(30(25)36-27)14-11-16-28(33)35-5/h10,13,15,17-18,21,23-24,27,29,34H,11-12,14,16,19-20H2,1-7H3/b18-17+/t21-,23-,24-,27-,29-/m0/s1
InChIKeyBTAKLMFMRULIKM-SVPXTELLSA-N
MW524.77 g/mol
LogP6.21
Rot. Bonds11

About methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 71134766) has the molecular formula C31H44O5Si and a molecular weight of 524.77 g/mol. Its IUPAC name is methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
PubChem CID71134766
Molecular FormulaC31H44O5Si
Molecular Weight524.77 g/mol
Exact Mass524.30
IUPAC Namemethyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
SMILESCC#CC[C@H](C)C(=O)/C=C/[C@H]1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@H]2Oc3c(CCCC(=O)OC)cccc3[C@H]12
InChIInChI=1S/C31H44O5Si/c1-8-9-12-21(2)26(32)18-17-24-23(20-31(3,4)37(6,7)34)19-27-29(24)25-15-10-13-22(30(25)36-27)14-11-16-28(33)35-5/h10,13,15,17-18,21,23-24,27,29,34H,11-12,14,16,19-20H2,1-7H3/b18-17+/t21-,23-,24-,27-,29-/m0/s1
InChIKeyBTAKLMFMRULIKM-SVPXTELLSA-N
XLogP6.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The IUPAC name of methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 71134766) is methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The canonical SMILES for methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is CC#CC[C@H](C)C(=O)/C=C/[C@H]1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@H]2Oc3c(CCCC(=O)OC)cccc3[C@H]12.
What is the InChIKey of methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
The InChIKey is BTAKLMFMRULIKM-SVPXTELLSA-N. The full InChI is InChI=1S/C31H44O5Si/c1-8-9-12-21(2)26(32)18-17-24-23(20-31(3,4)37(6,7)34)19-27-29(24)25-15-10-13-22(30(25)36-27)14-11-16-28(33)35-5/h10,13,15,17-18,21,23-24,27,29,34H,11-12,14,16,19-20H2,1-7H3/b18-17+/t21-,23-,24-,27-,29-/m0/s1.
What are the key properties of methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?
methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 524.77 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 71134766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).