(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol

C24H42O3 — CID 15504574

IUPAC(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
SMILESCCCCCCCCO[C@H](CC[C@@H](CO)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C24H42O3/c1-5-6-7-8-9-13-18-26-22(19-21-14-11-10-12-15-21)16-17-23(20-25)27-24(2,3)4/h10-12,14-15,22-23,25H,5-9,13,16-20H2,1-4H3/t22-,23+/m1/s1
InChIKeyLEJXOSQWYZJSGV-PKTZIBPZSA-N
MW378.60 g/mol
LogP5.93
Rot. Bonds15

About (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol

(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol (PubChem CID 15504574) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol.

Molecular Properties

Compound Name(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
PubChem CID15504574
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
SMILESCCCCCCCCO[C@H](CC[C@@H](CO)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C24H42O3/c1-5-6-7-8-9-13-18-26-22(19-21-14-11-10-12-15-21)16-17-23(20-25)27-24(2,3)4/h10-12,14-15,22-23,25H,5-9,13,16-20H2,1-4H3/t22-,23+/m1/s1
InChIKeyLEJXOSQWYZJSGV-PKTZIBPZSA-N
XLogP5.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol
CID 15504575
2,2-di(undecoxy)ethylbenzene
CID 3023162
[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
CID 15504577
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-hexadecoxypropane-1,3-diol
CID 12924931
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
2-methoxyoctylbenzene
CID 102054372
2-benzyloctadecan-1-ol
CID 67814123
3-benzylperoxy-3-dodecoxypropane-1,2-diol
CID 151185608
1-phenyltridecan-2-yloxyboronic acid
CID 67602168

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol?
The IUPAC name of (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol (CID 15504574) is (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol.
What is the SMILES notation for (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol?
The canonical SMILES for (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol is CCCCCCCCO[C@H](CC[C@@H](CO)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol?
The InChIKey is LEJXOSQWYZJSGV-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H42O3/c1-5-6-7-8-9-13-18-26-22(19-21-14-11-10-12-15-21)16-17-23(20-25)27-24(2,3)4/h10-12,14-15,22-23,25H,5-9,13,16-20H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol?
(2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol has a molecular weight of 378.60 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(2-methylpropan-2-yl)oxy]-5-octoxy-6-phenylhexan-1-ol is sourced from PubChem (CID 15504574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).