(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol

C21H36O3 — CID 11404946

IUPAC(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol
SMILESCCC[C@H](O)[C@H](C)[C@H](CCCOCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C21H36O3/c1-6-11-19(22)17(2)20(24-21(3,4)5)14-10-15-23-16-18-12-8-7-9-13-18/h7-9,12-13,17,19-20,22H,6,10-11,14-16H2,1-5H3/t17-,19-,20-/m0/s1
InChIKeyQHKZQQREBKLNRB-IHPCNDPISA-N
MW336.52 g/mol
LogP4.96
Rot. Bonds11

About (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol

(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol (PubChem CID 11404946) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol.

Molecular Properties

Compound Name(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol
PubChem CID11404946
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol
SMILESCCC[C@H](O)[C@H](C)[C@H](CCCOCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C21H36O3/c1-6-11-19(22)17(2)20(24-21(3,4)5)14-10-15-23-16-18-12-8-7-9-13-18/h7-9,12-13,17,19-20,22H,6,10-11,14-16H2,1-5H3/t17-,19-,20-/m0/s1
InChIKeyQHKZQQREBKLNRB-IHPCNDPISA-N
XLogP4.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol with MolForge

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
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CID 142091030
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
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(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
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(5S)-11-phenylmethoxyundecan-5-ol
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1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
2,18-dimethyl-6,14-bis(4-methylpentyl)-10-(3-phenylmethoxypropyl)nonadecane-6,14-diol
CID 139255028
[(E,4R)-4-methyloct-5-enoxy]methylbenzene
CID 102424556
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol?
The IUPAC name of (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol (CID 11404946) is (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol.
What is the SMILES notation for (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol?
The canonical SMILES for (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol is CCC[C@H](O)[C@H](C)[C@H](CCCOCc1ccccc1)OC(C)(C)C.
What is the InChIKey of (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol?
The InChIKey is QHKZQQREBKLNRB-IHPCNDPISA-N. The full InChI is InChI=1S/C21H36O3/c1-6-11-19(22)17(2)20(24-21(3,4)5)14-10-15-23-16-18-12-8-7-9-13-18/h7-9,12-13,17,19-20,22H,6,10-11,14-16H2,1-5H3/t17-,19-,20-/m0/s1.
What are the key properties of (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol?
(4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol has a molecular weight of 336.52 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-methyl-6-[(2-methylpropan-2-yl)oxy]-9-phenylmethoxynonan-4-ol is sourced from PubChem (CID 11404946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).