(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid

C20H21O4+ — CID 135016316

IUPAC(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid
SMILES[H]/[C+]=C/[C@H](OCc1ccccc1)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C20H20O4/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-20(21)22)24-15-17-11-7-4-8-12-17/h1-12,18-19H,13-15H2/p+1/t18-,19-/m0/s1
InChIKeyCOKMGNUNRHEXQD-OALUTQOASA-O
MW325.38 g/mol
LogP3.62
Rot. Bonds10

About (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid

(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid (PubChem CID 135016316) has the molecular formula C20H21O4+ and a molecular weight of 325.38 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid
PubChem CID135016316
Molecular FormulaC20H21O4+
Molecular Weight325.38 g/mol
Exact Mass325.14
IUPAC Name(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid
SMILES[H]/[C+]=C/[C@H](OCc1ccccc1)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C20H20O4/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-20(21)22)24-15-17-11-7-4-8-12-17/h1-12,18-19H,13-15H2/p+1/t18-,19-/m0/s1
InChIKeyCOKMGNUNRHEXQD-OALUTQOASA-O
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid?
The IUPAC name of (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid (CID 135016316) is (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid.
What is the SMILES notation for (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid?
The canonical SMILES for (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid is [H]/[C+]=C/[C@H](OCc1ccccc1)[C@H](CC(=O)O)OCc1ccccc1.
What is the InChIKey of (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid?
The InChIKey is COKMGNUNRHEXQD-OALUTQOASA-O. The full InChI is InChI=1S/C20H20O4/c1-2-18(23-14-16-9-5-3-6-10-16)19(13-20(21)22)24-15-17-11-7-4-8-12-17/h1-12,18-19H,13-15H2/p+1/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid?
(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid has a molecular weight of 325.38 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid is sourced from PubChem (CID 135016316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).