(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol

C14H22O2 — CID 10799076

IUPAC(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
SMILESCC[C@@H](O)[C@H](C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C14H22O2/c1-4-14(15)11(2)12(3)16-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyIKIUTUKLZAJVDU-MBNYWOFBSA-N
MW222.33 g/mol
LogP3.00
Rot. Bonds6

About (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol

(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol (PubChem CID 10799076) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
PubChem CID10799076
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
SMILESCC[C@@H](O)[C@H](C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C14H22O2/c1-4-14(15)11(2)12(3)16-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyIKIUTUKLZAJVDU-MBNYWOFBSA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2R,3R)-3-phenylmethoxybutane-1,2-diol
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(3R,4S,5R,6S)-4,6-dimethyl-5-phenylmethoxyoct-7-yn-3-ol
CID 71605266
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
butan-2-yloxymethylbenzene;ethane
CID 161043537
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol?
The IUPAC name of (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol (CID 10799076) is (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol.
What is the SMILES notation for (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol?
The canonical SMILES for (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol is CC[C@@H](O)[C@H](C)[C@H](C)OCc1ccccc1.
What is the InChIKey of (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol?
The InChIKey is IKIUTUKLZAJVDU-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-14(15)11(2)12(3)16-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,4,10H2,1-3H3/t11-,12+,14-/m1/s1.
What are the key properties of (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol?
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol has a molecular weight of 222.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol is sourced from PubChem (CID 10799076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).