ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

C27H54O6Si2 — CID 155725475

IUPACethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O6Si2/c1-14-29-24(28)18-16-15-17-20(2)30-25-23(33-35(12,13)27(7,8)9)19-22(21(3)31-25)32-34(10,11)26(4,5)6/h16,18,20-23,25H,14-15,17,19H2,1-13H3/b18-16-/t20-,21+,22-,23-,25-/m1/s1
InChIKeyQHMIXUNRQLQQLJ-BABCRQEFSA-N
MW530.90 g/mol
LogP7.21
Rot. Bonds11

About ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155725475) has the molecular formula C27H54O6Si2 and a molecular weight of 530.90 g/mol. Its IUPAC name is ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155725475
Molecular FormulaC27H54O6Si2
Molecular Weight530.90 g/mol
Exact Mass530.35
IUPAC Nameethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O6Si2/c1-14-29-24(28)18-16-15-17-20(2)30-25-23(33-35(12,13)27(7,8)9)19-22(21(3)31-25)32-34(10,11)26(4,5)6/h16,18,20-23,25H,14-15,17,19H2,1-13H3/b18-16-/t20-,21+,22-,23-,25-/m1/s1
InChIKeyQHMIXUNRQLQQLJ-BABCRQEFSA-N
XLogP7.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.90
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155725475) is ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is CCOC(=O)/C=C\CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is QHMIXUNRQLQQLJ-BABCRQEFSA-N. The full InChI is InChI=1S/C27H54O6Si2/c1-14-29-24(28)18-16-15-17-20(2)30-25-23(33-35(12,13)27(7,8)9)19-22(21(3)31-25)32-34(10,11)26(4,5)6/h16,18,20-23,25H,14-15,17,19H2,1-13H3/b18-16-/t20-,21+,22-,23-,25-/m1/s1.
What are the key properties of ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 530.90 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).