methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate

C27H50O5Si — CID 10838522

IUPACmethyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H]1O[C@H]1C(=O)[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C27H50O5Si/c1-8-9-12-16-23-26(31-23)25(29)21-18-19-22(32-33(6,7)27(2,3)4)20(21)15-13-10-11-14-17-24(28)30-5/h20-23,26H,8-19H2,1-7H3/t20-,21+,22+,23+,26-/m1/s1
InChIKeyFQMCBQUWGRKVLO-PTMVLBRKSA-N
MW482.78 g/mol
LogP6.83
Rot. Bonds15

About methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate

methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate (PubChem CID 10838522) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate
PubChem CID10838522
Molecular FormulaC27H50O5Si
Molecular Weight482.78 g/mol
Exact Mass482.34
IUPAC Namemethyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H]1O[C@H]1C(=O)[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C27H50O5Si/c1-8-9-12-16-23-26(31-23)25(29)21-18-19-22(32-33(6,7)27(2,3)4)20(21)15-13-10-11-14-17-24(28)30-5/h20-23,26H,8-19H2,1-7H3/t20-,21+,22+,23+,26-/m1/s1
InChIKeyFQMCBQUWGRKVLO-PTMVLBRKSA-N
XLogP6.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate (CID 10838522) is methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate is CCCCC[C@@H]1O[C@H]1C(=O)[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate?
The InChIKey is FQMCBQUWGRKVLO-PTMVLBRKSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-8-9-12-16-23-26(31-23)25(29)21-18-19-22(32-33(6,7)27(2,3)4)20(21)15-13-10-11-14-17-24(28)30-5/h20-23,26H,8-19H2,1-7H3/t20-,21+,22+,23+,26-/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate has a molecular weight of 482.78 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,3S)-3-pentyloxirane-2-carbonyl]cyclopentyl]heptanoate is sourced from PubChem (CID 10838522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).