(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol

C34H70O10Si — CID 165416714

IUPAC(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol
SMILESC=CC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@H](C)[C@@H](O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O10Si/c1-10-11-32(44-45(8,9)34(5,6)7)21-31(42)20-30(41)19-29(40)18-28(39)17-27(38)16-26(37)15-25(36)14-24(35)13-12-23(4)33(43)22(2)3/h10,22-33,35-43H,1,11-21H2,2-9H3/t23-,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-/m0/s1
InChIKeyLKFOPVRPHLMRKH-SPGDVFFPSA-N
MW667.01 g/mol
LogP3.39
Rot. Bonds25

About (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol

(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol (PubChem CID 165416714) has the molecular formula C34H70O10Si and a molecular weight of 667.01 g/mol. Its IUPAC name is (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol.

Molecular Properties

Compound Name(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol
PubChem CID165416714
Molecular FormulaC34H70O10Si
Molecular Weight667.01 g/mol
Exact Mass666.47
IUPAC Name(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol
SMILESC=CC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@H](C)[C@@H](O)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O10Si/c1-10-11-32(44-45(8,9)34(5,6)7)21-31(42)20-30(41)19-29(40)18-28(39)17-27(38)16-26(37)15-25(36)14-24(35)13-12-23(4)33(43)22(2)3/h10,22-33,35-43H,1,11-21H2,2-9H3/t23-,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-/m0/s1
InChIKeyLKFOPVRPHLMRKH-SPGDVFFPSA-N
XLogP3.39
TPSA191.30 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.01
LogP ≤ 53.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol?
The IUPAC name of (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol (CID 165416714) is (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol.
What is the SMILES notation for (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol?
The canonical SMILES for (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol is C=CC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@H](C)[C@@H](O)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol?
The InChIKey is LKFOPVRPHLMRKH-SPGDVFFPSA-N. The full InChI is InChI=1S/C34H70O10Si/c1-10-11-32(44-45(8,9)34(5,6)7)21-31(42)20-30(41)19-29(40)18-28(39)17-27(38)16-26(37)15-25(36)14-24(35)13-12-23(4)33(43)22(2)3/h10,22-33,35-43H,1,11-21H2,2-9H3/t23-,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-/m0/s1.
What are the key properties of (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol?
(3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol has a molecular weight of 667.01 g/mol, XLogP of 3.39, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7S,9S,11S,13R,15S,17R,19R,21R,23R)-23-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexacos-25-ene-3,7,9,11,13,15,17,19,21-nonol is sourced from PubChem (CID 165416714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).