(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol

C30H58O6Si2 — CID 10929868

IUPAC(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol
SMILESC=C(COCOCC[Si](C)(C)C)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@]12CCC(=C)[C@@H](C(O)O1)C2(C)C
InChIInChI=1S/C30H58O6Si2/c1-21-14-15-30(29(7,8)25(21)27(32)36-30)26(31)24(23(3)19-35-38(12,13)28(4,5)6)22(2)18-34-20-33-16-17-37(9,10)11/h23-27,31-32H,1-2,14-20H2,3-13H3/t23-,24-,25+,26+,27?,30-/m1/s1
InChIKeyPTYJFGLZQSDOSY-JFBILERMSA-N
MW570.96 g/mol
LogP6.59
Rot. Bonds14

About (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol

(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol (PubChem CID 10929868) has the molecular formula C30H58O6Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol.

Molecular Properties

Compound Name(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol
PubChem CID10929868
Molecular FormulaC30H58O6Si2
Molecular Weight570.96 g/mol
Exact Mass570.38
IUPAC Name(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol
SMILESC=C(COCOCC[Si](C)(C)C)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@]12CCC(=C)[C@@H](C(O)O1)C2(C)C
InChIInChI=1S/C30H58O6Si2/c1-21-14-15-30(29(7,8)25(21)27(32)36-30)26(31)24(23(3)19-35-38(12,13)28(4,5)6)22(2)18-34-20-33-16-17-37(9,10)11/h23-27,31-32H,1-2,14-20H2,3-13H3/t23-,24-,25+,26+,27?,30-/m1/s1
InChIKeyPTYJFGLZQSDOSY-JFBILERMSA-N
XLogP6.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol?
The IUPAC name of (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol (CID 10929868) is (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol.
What is the SMILES notation for (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol?
The canonical SMILES for (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol is C=C(COCOCC[Si](C)(C)C)[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@]12CCC(=C)[C@@H](C(O)O1)C2(C)C.
What is the InChIKey of (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol?
The InChIKey is PTYJFGLZQSDOSY-JFBILERMSA-N. The full InChI is InChI=1S/C30H58O6Si2/c1-21-14-15-30(29(7,8)25(21)27(32)36-30)26(31)24(23(3)19-35-38(12,13)28(4,5)6)22(2)18-34-20-33-16-17-37(9,10)11/h23-27,31-32H,1-2,14-20H2,3-13H3/t23-,24-,25+,26+,27?,30-/m1/s1.
What are the key properties of (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol?
(1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol has a molecular weight of 570.96 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[(1S,2S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-hydroxy-3-(2-trimethylsilylethoxymethoxymethyl)but-3-enyl]-8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-ol is sourced from PubChem (CID 10929868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).