methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C22H38O6Si — CID 57200017

IUPACmethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCOC(=O)CCCC=C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C22H38O6Si/c1-15(23)27-20-13-19-17(18(20)14-26-29(6,7)22(2,3)4)12-16(28-19)10-8-9-11-21(24)25-5/h10,17-20H,8-9,11-14H2,1-7H3/t17-,18-,19+,20-/m1/s1
InChIKeyWVEIDQYVJGKCLA-YSTOQKLRSA-N
MW426.63 g/mol
LogP4.59
Rot. Bonds8

About methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 57200017) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID57200017
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Namemethyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCOC(=O)CCCC=C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1
InChIInChI=1S/C22H38O6Si/c1-15(23)27-20-13-19-17(18(20)14-26-29(6,7)22(2,3)4)12-16(28-19)10-8-9-11-21(24)25-5/h10,17-20H,8-9,11-14H2,1-7H3/t17-,18-,19+,20-/m1/s1
InChIKeyWVEIDQYVJGKCLA-YSTOQKLRSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 57200017) is methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is COC(=O)CCCC=C1C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)C[C@@H]2O1.
What is the InChIKey of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is WVEIDQYVJGKCLA-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-15(23)27-20-13-19-17(18(20)14-26-29(6,7)22(2,3)4)12-16(28-19)10-8-9-11-21(24)25-5/h10,17-20H,8-9,11-14H2,1-7H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 426.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4S,5R,6aS)-5-acetyloxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 57200017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).