(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol

C25H35NOSi — CID 101257956

IUPAC(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol
SMILESCC(C)(C)[C@H](O)[C@@H](C#C[Si](C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NOSi/c1-25(2,3)24(27)23(17-18-28(4,5)6)26(19-21-13-9-7-10-14-21)20-22-15-11-8-12-16-22/h7-16,23-24,27H,19-20H2,1-6H3/t23-,24-/m1/s1
InChIKeySATMMBADFMQDGP-DNQXCXABSA-N
MW393.65 g/mol
LogP5.35
Rot. Bonds6

About (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol

(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol (PubChem CID 101257956) has the molecular formula C25H35NOSi and a molecular weight of 393.65 g/mol. Its IUPAC name is (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol
PubChem CID101257956
Molecular FormulaC25H35NOSi
Molecular Weight393.65 g/mol
Exact Mass393.25
IUPAC Name(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol
SMILESCC(C)(C)[C@H](O)[C@@H](C#C[Si](C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NOSi/c1-25(2,3)24(27)23(17-18-28(4,5)6)26(19-21-13-9-7-10-14-21)20-22-15-11-8-12-16-22/h7-16,23-24,27H,19-20H2,1-6H3/t23-,24-/m1/s1
InChIKeySATMMBADFMQDGP-DNQXCXABSA-N
XLogP5.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N,N-dibenzyl-4-methyl-1-trimethylsilylpent-1-yn-3-amine
CID 102502700
(3R,4R)-4-(dibenzylamino)-2-methyl-6-trimethylsilylhex-1-en-5-yn-3-ol
CID 11337892
(3S)-N,N-dibenzyl-1-trimethylsilylhept-1-yn-3-amine
CID 11473957
(4S)-4-(dibenzylamino)-5-methyl-1-trimethylsilylhex-1-yn-3-one
CID 102384335
(3S,4R,5S)-3-(dibenzylamino)-6,6-dimethylheptane-1,4,5-triol
CID 100917202
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
(3-bromo-5-phenylpent-1-ynyl)-trimethylsilane
CID 166637296
N-(4,4-dimethyl-1-trimethylsilylpent-1-yn-3-yl)aniline
CID 86258799
(3R,4S)-1-amino-4-(dibenzylamino)-2,2-dimethylpentan-3-ol
CID 10687602
(5R)-5-(dibenzylamino)-2-methyl-5-phenylpent-3-yn-2-ol
CID 164681740
4-methyl-N-(2-phenylethyl)-1-trimethylsilylpent-1-yn-3-amine
CID 135004241
(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
CID 101401413

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol?
The IUPAC name of (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol (CID 101257956) is (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol.
What is the SMILES notation for (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol?
The canonical SMILES for (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol is CC(C)(C)[C@H](O)[C@@H](C#C[Si](C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol?
The InChIKey is SATMMBADFMQDGP-DNQXCXABSA-N. The full InChI is InChI=1S/C25H35NOSi/c1-25(2,3)24(27)23(17-18-28(4,5)6)26(19-21-13-9-7-10-14-21)20-22-15-11-8-12-16-22/h7-16,23-24,27H,19-20H2,1-6H3/t23-,24-/m1/s1.
What are the key properties of (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol?
(3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol has a molecular weight of 393.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(dibenzylamino)-2,2-dimethyl-6-trimethylsilylhex-5-yn-3-ol is sourced from PubChem (CID 101257956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).