2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane

C34H50BNO3S — CID 70440178

IUPAC2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCC1=C(CCCCCCCCN2CC(c3ccccc3)OB(O)OC(c3ccccc3)C2)S1
InChIInChI=1S/C34H50BNO3S/c1-2-3-4-5-8-17-24-33-34(40-33)25-18-9-6-7-10-19-26-36-27-31(29-20-13-11-14-21-29)38-35(37)39-32(28-36)30-22-15-12-16-23-30/h11-16,20-23,31-32,37H,2-10,17-19,24-28H2,1H3
InChIKeyLQGFTQFXKCLPRC-UHFFFAOYSA-N
MW563.66 g/mol
LogP9.23
Rot. Bonds18

About 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane

2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane (PubChem CID 70440178) has the molecular formula C34H50BNO3S and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
PubChem CID70440178
Molecular FormulaC34H50BNO3S
Molecular Weight563.66 g/mol
Exact Mass563.36
IUPAC Name2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
SMILESCCCCCCCCC1=C(CCCCCCCCN2CC(c3ccccc3)OB(O)OC(c3ccccc3)C2)S1
InChIInChI=1S/C34H50BNO3S/c1-2-3-4-5-8-17-24-33-34(40-33)25-18-9-6-7-10-19-26-36-27-31(29-20-13-11-14-21-29)38-35(37)39-32(28-36)30-22-15-12-16-23-30/h11-16,20-23,31-32,37H,2-10,17-19,24-28H2,1H3
InChIKeyLQGFTQFXKCLPRC-UHFFFAOYSA-N
XLogP9.23
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane with MolForge

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Related Compounds

6-dodecyl-2-hydroxy-4,8-bis(4-methylphenyl)-1,3,6,2-dioxazaborocane
CID 15607145
6-dodecyl-2-hydroxy-4,8-bis(1-phenoxypropyl)-1,3,6,2-dioxazaborocane
CID 19870994
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
CID 11282480
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457914
(3S,5S)-1-butyl-3-chloro-5-phenylpiperidine
CID 101182718
3-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]propanoic acid
CID 125130229
1-benzyl-4-heptylpiperazine
CID 22088087
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
3-pentanoyl-5-phenyl-1,3-oxazolidin-2-one
CID 150213764
tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
CID 67033262

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane (CID 70440178) is 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane is CCCCCCCCC1=C(CCCCCCCCN2CC(c3ccccc3)OB(O)OC(c3ccccc3)C2)S1.
What is the InChIKey of 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane?
The InChIKey is LQGFTQFXKCLPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50BNO3S/c1-2-3-4-5-8-17-24-33-34(40-33)25-18-9-6-7-10-19-26-36-27-31(29-20-13-11-14-21-29)38-35(37)39-32(28-36)30-22-15-12-16-23-30/h11-16,20-23,31-32,37H,2-10,17-19,24-28H2,1H3.
What are the key properties of 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane?
2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane has a molecular weight of 563.66 g/mol, XLogP of 9.23, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 70440178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).