(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one

C39H80O5Si3 — CID 24807928

IUPAC(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)CC[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H80O5Si3/c1-20-34-22-24-37(40)42-38(34)33(14)21-23-35(43-46(27(2)3,28(4)5)29(6)7)25-36(26-41-45(18,19)39(15,16)17)44-47(30(8)9,31(10)11)32(12)13/h22,24,27-36,38H,20-21,23,25-26H2,1-19H3/t33-,34-,35-,36+,38-/m1/s1
InChIKeyGBENIEIBIHNWFJ-CARARZHISA-N
MW713.32 g/mol
LogP12.44
Rot. Bonds20

About (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one

(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 24807928) has the molecular formula C39H80O5Si3 and a molecular weight of 713.32 g/mol. Its IUPAC name is (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID24807928
Molecular FormulaC39H80O5Si3
Molecular Weight713.32 g/mol
Exact Mass712.53
IUPAC Name(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one
SMILESCC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)CC[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H80O5Si3/c1-20-34-22-24-37(40)42-38(34)33(14)21-23-35(43-46(27(2)3,28(4)5)29(6)7)25-36(26-41-45(18,19)39(15,16)17)44-47(30(8)9,31(10)11)32(12)13/h22,24,27-36,38H,20-21,23,25-26H2,1-19H3/t33-,34-,35-,36+,38-/m1/s1
InChIKeyGBENIEIBIHNWFJ-CARARZHISA-N
XLogP12.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.32
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one (CID 24807928) is (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one is CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)CC[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is GBENIEIBIHNWFJ-CARARZHISA-N. The full InChI is InChI=1S/C39H80O5Si3/c1-20-34-22-24-37(40)42-38(34)33(14)21-23-35(43-46(27(2)3,28(4)5)29(6)7)25-36(26-41-45(18,19)39(15,16)17)44-47(30(8)9,31(10)11)32(12)13/h22,24,27-36,38H,20-21,23,25-26H2,1-19H3/t33-,34-,35-,36+,38-/m1/s1.
What are the key properties of (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one?
(2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 713.32 g/mol, XLogP of 12.44, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2R,5R,7S)-8-[tert-butyl(dimethyl)silyl]oxy-5,7-bis[tri(propan-2-yl)silyloxy]octan-2-yl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 24807928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).