(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol

C31H60O7Si — CID 10962851

IUPAC(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol
SMILESCCCCCCCC/C=C\[C@@H]1O[C@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O2)CC[C@H]1O
InChIInChI=1S/C31H60O7Si/c1-7-8-9-10-11-12-13-14-15-27-25(34)18-19-28(37-27)23(32)16-17-24(33)29-20-21-30(38-29)26(35)22-36-39(5,6)31(2,3)4/h14-15,23-30,32-35H,7-13,16-22H2,1-6H3/b15-14-/t23-,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyDKSLOBYKCLUZPS-MJQSVXOISA-N
MW572.90 g/mol
LogP5.63
Rot. Bonds17

About (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol

(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol (PubChem CID 10962851) has the molecular formula C31H60O7Si and a molecular weight of 572.90 g/mol. Its IUPAC name is (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol.

Molecular Properties

Compound Name(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol
PubChem CID10962851
Molecular FormulaC31H60O7Si
Molecular Weight572.90 g/mol
Exact Mass572.41
IUPAC Name(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol
SMILESCCCCCCCC/C=C\[C@@H]1O[C@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O2)CC[C@H]1O
InChIInChI=1S/C31H60O7Si/c1-7-8-9-10-11-12-13-14-15-27-25(34)18-19-28(37-27)23(32)16-17-24(33)29-20-21-30(38-29)26(35)22-36-39(5,6)31(2,3)4/h14-15,23-30,32-35H,7-13,16-22H2,1-6H3/b15-14-/t23-,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyDKSLOBYKCLUZPS-MJQSVXOISA-N
XLogP5.63
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol?
The IUPAC name of (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol (CID 10962851) is (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol.
What is the SMILES notation for (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol?
The canonical SMILES for (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol is CCCCCCCC/C=C\[C@@H]1O[C@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O2)CC[C@H]1O.
What is the InChIKey of (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol?
The InChIKey is DKSLOBYKCLUZPS-MJQSVXOISA-N. The full InChI is InChI=1S/C31H60O7Si/c1-7-8-9-10-11-12-13-14-15-27-25(34)18-19-28(37-27)23(32)16-17-24(33)29-20-21-30(38-29)26(35)22-36-39(5,6)31(2,3)4/h14-15,23-30,32-35H,7-13,16-22H2,1-6H3/b15-14-/t23-,24-,25+,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol?
(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol has a molecular weight of 572.90 g/mol, XLogP of 5.63, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol is sourced from PubChem (CID 10962851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).