cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate

C27H50O5Si — CID 167633668

IUPACcyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si/c1-20-18-24(32-33(7,8)27(4,5)6)26(31-22(20)3)30-21(2)14-12-13-17-25(28)29-19-23-15-10-9-11-16-23/h13,17,20-24,26H,9-12,14-16,18-19H2,1-8H3/b17-13+/t20-,21-,22+,24-,26-/m1/s1
InChIKeyODYAAENNJMVSBS-BIWQPZMBSA-N
MW482.78 g/mol
LogP7.01
Rot. Bonds10

About cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate

cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (PubChem CID 167633668) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namecyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
PubChem CID167633668
Molecular FormulaC27H50O5Si
Molecular Weight482.78 g/mol
Exact Mass482.34
IUPAC Namecyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5Si/c1-20-18-24(32-33(7,8)27(4,5)6)26(31-22(20)3)30-21(2)14-12-13-17-25(28)29-19-23-15-10-9-11-16-23/h13,17,20-24,26H,9-12,14-16,18-19H2,1-8H3/b17-13+/t20-,21-,22+,24-,26-/m1/s1
InChIKeyODYAAENNJMVSBS-BIWQPZMBSA-N
XLogP7.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate (CID 167633668) is cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is C[C@H](CC/C=C/C(=O)OCC1CCCCC1)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is ODYAAENNJMVSBS-BIWQPZMBSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-20-18-24(32-33(7,8)27(4,5)6)26(31-22(20)3)30-21(2)14-12-13-17-25(28)29-19-23-15-10-9-11-16-23/h13,17,20-24,26H,9-12,14-16,18-19H2,1-8H3/b17-13+/t20-,21-,22+,24-,26-/m1/s1.
What are the key properties of cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate?
cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 482.78 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 167633668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).