1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate

C28H54O8Si2 — CID 71652916

IUPAC1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate
SMILESC=CC[C@](C)(C(=O)OCC)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C28H54O8Si2/c1-16-18-28(10,24(29)32-17-2)25(30)34-20-19(3)33-23(31-11)22(36-38(14,15)27(7,8)9)21(20)35-37(12,13)26(4,5)6/h16,19-23H,1,17-18H2,2-15H3/t19-,20-,21+,22-,23+,28-/m1/s1
InChIKeySYCXDAGPHSZYEV-CRUNJEDWSA-N
MW574.90 g/mol
LogP6.22
Rot. Bonds11

About 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate

1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate (PubChem CID 71652916) has the molecular formula C28H54O8Si2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Name1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate
PubChem CID71652916
Molecular FormulaC28H54O8Si2
Molecular Weight574.90 g/mol
Exact Mass574.34
IUPAC Name1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate
SMILESC=CC[C@](C)(C(=O)OCC)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C28H54O8Si2/c1-16-18-28(10,24(29)32-17-2)25(30)34-20-19(3)33-23(31-11)22(36-38(14,15)27(7,8)9)21(20)35-37(12,13)26(4,5)6/h16,19-23H,1,17-18H2,2-15H3/t19-,20-,21+,22-,23+,28-/m1/s1
InChIKeySYCXDAGPHSZYEV-CRUNJEDWSA-N
XLogP6.22
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate?
The IUPAC name of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate (CID 71652916) is 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate?
The canonical SMILES for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate is C=CC[C@](C)(C(=O)OCC)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C.
What is the InChIKey of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate?
The InChIKey is SYCXDAGPHSZYEV-CRUNJEDWSA-N. The full InChI is InChI=1S/C28H54O8Si2/c1-16-18-28(10,24(29)32-17-2)25(30)34-20-19(3)33-23(31-11)22(36-38(14,15)27(7,8)9)21(20)35-37(12,13)26(4,5)6/h16,19-23H,1,17-18H2,2-15H3/t19-,20-,21+,22-,23+,28-/m1/s1.
What are the key properties of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate?
1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate has a molecular weight of 574.90 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 3-O-ethyl (2R)-2-methyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 71652916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).