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

C20H38O5Si — CID 167669330

IUPAC(E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-14-13-17(25-26(7,8)20(4,5)6)19(24-16(14)3)23-15(2)11-9-10-12-18(21)22/h10,12,14-17,19H,9,11,13H2,1-8H3,(H,21,22)/b12-10+/t14-,15-,16+,17-,19-/m1/s1
InChIKeyTWHCBTCLKXRCQR-XQTQRCFESA-N
MW386.61 g/mol
LogP4.97
Rot. Bonds8

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

(E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid (PubChem CID 167669330) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid
PubChem CID167669330
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-14-13-17(25-26(7,8)20(4,5)6)19(24-16(14)3)23-15(2)11-9-10-12-18(21)22/h10,12,14-17,19H,9,11,13H2,1-8H3,(H,21,22)/b12-10+/t14-,15-,16+,17-,19-/m1/s1
InChIKeyTWHCBTCLKXRCQR-XQTQRCFESA-N
XLogP4.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid (CID 167669330) is (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid is C[C@H](CC/C=C/C(=O)O)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 (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid?
The InChIKey is TWHCBTCLKXRCQR-XQTQRCFESA-N. The full InChI is InChI=1S/C20H38O5Si/c1-14-13-17(25-26(7,8)20(4,5)6)19(24-16(14)3)23-15(2)11-9-10-12-18(21)22/h10,12,14-17,19H,9,11,13H2,1-8H3,(H,21,22)/b12-10+/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid?
(E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid has a molecular weight of 386.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(2R,3R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]oxyhept-2-enoic acid is sourced from PubChem (CID 167669330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).