(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol

C27H39NO3Si — CID 10434085

IUPAC(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-8-25(30-5)26(29)24(21-31-32(6,7)27(2,3)4)28(19-22-15-11-9-12-16-22)20-23-17-13-10-14-18-23/h9-18,24,26,29H,1,19-21H2,2-7H3/t24-,26-/m0/s1
InChIKeyVPMGBSAEBCMOAI-AHWVRZQESA-N
MW453.70 g/mol
LogP5.76
Rot. Bonds11

About (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol

(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol (PubChem CID 10434085) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
PubChem CID10434085
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Name(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-8-25(30-5)26(29)24(21-31-32(6,7)27(2,3)4)28(19-22-15-11-9-12-16-22)20-23-17-13-10-14-18-23/h9-18,24,26,29H,1,19-21H2,2-7H3/t24-,26-/m0/s1
InChIKeyVPMGBSAEBCMOAI-AHWVRZQESA-N
XLogP5.76
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 15389575
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(2-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 15389574
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CID 344942
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propan-1-ol
CID 11047291
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propan-1-ol
CID 11101089
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)hexan-3-ol
CID 11112758
(3S,4S)-6-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)hexan-3-ol
CID 11122809
(E,3R,4S)-3-(dibenzylamino)-1-trimethylsilylhept-5-en-1-yn-4-ol
CID 11188094
(2R,3S)-3-(dibenzylamino)butane-1,2-diol
CID 11708989
(E,2R,3R)-3-[benzyl(methyl)amino]-5-phenylpent-4-ene-1,2-diol
CID 11748506
1-(Dibenzylamino)-3-methoxypenta-3,4-dien-2-ol
CID 14965639

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The IUPAC name of (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol (CID 10434085) is (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol.
What is the SMILES notation for (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The canonical SMILES for (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol is C=C=C(OC)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
The InChIKey is VPMGBSAEBCMOAI-AHWVRZQESA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-8-25(30-5)26(29)24(21-31-32(6,7)27(2,3)4)28(19-22-15-11-9-12-16-22)20-23-17-13-10-14-18-23/h9-18,24,26,29H,1,19-21H2,2-7H3/t24-,26-/m0/s1.
What are the key properties of (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol?
(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol has a molecular weight of 453.70 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol is sourced from PubChem (CID 10434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).