(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol

C31H66O3Si2 — CID 56594145

IUPAC(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol
SMILESC=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C[C@H](O)CCCCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H66O3Si2/c1-15-17-18-19-20-21-29(32)22-31(34-36(26(9)10,27(11)12)28(13)14)30(16-2)33-35(23(3)4,24(5)6)25(7)8/h16,23-32H,2,15,17-22H2,1,3-14H3/t29-,30-,31+/m1/s1
InChIKeyNYHARMAZHJIIIX-OLUZHXLYSA-N
MW543.04 g/mol
LogP10.41
Rot. Bonds20

About (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol

(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol (PubChem CID 56594145) has the molecular formula C31H66O3Si2 and a molecular weight of 543.04 g/mol. Its IUPAC name is (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol.

Molecular Properties

Compound Name(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol
PubChem CID56594145
Molecular FormulaC31H66O3Si2
Molecular Weight543.04 g/mol
Exact Mass542.46
IUPAC Name(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol
SMILESC=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C[C@H](O)CCCCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H66O3Si2/c1-15-17-18-19-20-21-29(32)22-31(34-36(26(9)10,27(11)12)28(13)14)30(16-2)33-35(23(3)4,24(5)6)25(7)8/h16,23-32H,2,15,17-22H2,1,3-14H3/t29-,30-,31+/m1/s1
InChIKeyNYHARMAZHJIIIX-OLUZHXLYSA-N
XLogP10.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-ol
CID 134831056
(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol
CID 169294434
Ctk2E3476
CID 11246239
(1S,2Z,4S,7R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]cyclooct-2-en-1-ol
CID 15543738
(4S,8S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-1,10-diene-4,8-diol
CID 16059317
(3S,5S)-5-[tert-butyl(dimethyl)silyl]oxydec-9-ene-1,3-diol
CID 16119966
(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyundec-1-en-4-ol
CID 44478239
tert-butyl-[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-1-en-6-yl]oxy-dimethylsilane
CID 46180567
(3R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxydeca-1,9-diene-5,6-diol
CID 50915370
3-Tri(propan-2-yl)silyloxynon-1-en-4-ol
CID 86173982
Tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-1-ethenylheptoxy]-dimethylsilane
CID 101937867
(3R,6S)-6-(Triisopropylsiloxy)-3,4-tridecadien-1-ol
CID 132427760

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol?
The IUPAC name of (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol (CID 56594145) is (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol.
What is the SMILES notation for (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol?
The canonical SMILES for (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol is C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C[C@H](O)CCCCCCC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol?
The InChIKey is NYHARMAZHJIIIX-OLUZHXLYSA-N. The full InChI is InChI=1S/C31H66O3Si2/c1-15-17-18-19-20-21-29(32)22-31(34-36(26(9)10,27(11)12)28(13)14)30(16-2)33-35(23(3)4,24(5)6)25(7)8/h16,23-32H,2,15,17-22H2,1,3-14H3/t29-,30-,31+/m1/s1.
What are the key properties of (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol?
(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol has a molecular weight of 543.04 g/mol, XLogP of 10.41, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol is sourced from PubChem (CID 56594145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).