(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol

C21H28O4 — CID 13182124

IUPAC(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
SMILESCCC[C@H](O)[C@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-9-19(22)21(23)20(25-15-18-12-7-4-8-13-18)16-24-14-17-10-5-3-6-11-17/h3-8,10-13,19-23H,2,9,14-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeySDLJINHREOGFNA-HBMCJLEFSA-N
MW344.45 g/mol
LogP3.31
Rot. Bonds11

About (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol

(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol (PubChem CID 13182124) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
PubChem CID13182124
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
SMILESCCC[C@H](O)[C@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-9-19(22)21(23)20(25-15-18-12-7-4-8-13-18)16-24-14-17-10-5-3-6-11-17/h3-8,10-13,19-23H,2,9,14-16H2,1H3/t19-,20+,21-/m0/s1
InChIKeySDLJINHREOGFNA-HBMCJLEFSA-N
XLogP3.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol?
The IUPAC name of (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol (CID 13182124) is (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol?
The canonical SMILES for (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol is CCC[C@H](O)[C@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol?
The InChIKey is SDLJINHREOGFNA-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-9-19(22)21(23)20(25-15-18-12-7-4-8-13-18)16-24-14-17-10-5-3-6-11-17/h3-8,10-13,19-23H,2,9,14-16H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol?
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol has a molecular weight of 344.45 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol is sourced from PubChem (CID 13182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).