3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol

C22H38O4 — CID 121321971

IUPAC3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol
SMILESCCCCC(OCc1cccc(COC(CCCC)[C@H](C)O)c1)C(C)O
InChIInChI=1S/C22H38O4/c1-5-7-12-21(17(3)23)25-15-19-10-9-11-20(14-19)16-26-22(18(4)24)13-8-6-2/h9-11,14,17-18,21-24H,5-8,12-13,15-16H2,1-4H3/t17-,18?,21?,22?/m0/s1
InChIKeyVAGRJOOZLCRPAC-JCNCLCQRSA-N
MW366.54 g/mol
LogP4.60
Rot. Bonds14

About 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol

3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol (PubChem CID 121321971) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol.

Molecular Properties

Compound Name3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol
PubChem CID121321971
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol
SMILESCCCCC(OCc1cccc(COC(CCCC)[C@H](C)O)c1)C(C)O
InChIInChI=1S/C22H38O4/c1-5-7-12-21(17(3)23)25-15-19-10-9-11-20(14-19)16-26-22(18(4)24)13-8-6-2/h9-11,14,17-18,21-24H,5-8,12-13,15-16H2,1-4H3/t17-,18?,21?,22?/m0/s1
InChIKeyVAGRJOOZLCRPAC-JCNCLCQRSA-N
XLogP4.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,6R)-6-(2-methylprop-1-enyl)decan-5-yl]oxymethylbenzene
CID 11055780
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
methyl (5S,6S)-5-hydroxy-3-oxo-6-phenylmethoxydecanoate
CID 14992256
1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
CID 54196752
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
1-phenylmethoxydecan-1-ol
CID 152749890
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol?
The IUPAC name of 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol (CID 121321971) is 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol.
What is the SMILES notation for 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol?
The canonical SMILES for 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol is CCCCC(OCc1cccc(COC(CCCC)[C@H](C)O)c1)C(C)O.
What is the InChIKey of 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol?
The InChIKey is VAGRJOOZLCRPAC-JCNCLCQRSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-7-12-21(17(3)23)25-15-19-10-9-11-20(14-19)16-26-22(18(4)24)13-8-6-2/h9-11,14,17-18,21-24H,5-8,12-13,15-16H2,1-4H3/t17-,18?,21?,22?/m0/s1.
What are the key properties of 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol?
3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol has a molecular weight of 366.54 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(2S)-2-hydroxyheptan-3-yl]oxymethyl]phenyl]methoxy]heptan-2-ol is sourced from PubChem (CID 121321971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).