(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid

C16H22O5 — CID 11822508

IUPAC(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
SMILESC=CC[C@H](O)[C@H](C(=O)O)[C@@H](C)OCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-7-14(17)15(16(18)19)12(2)21-11-20-10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15,17H,1,7,10-11H2,2H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeySHXJGZZEALFGSZ-VHDGCEQUSA-N
MW294.35 g/mol
LogP2.20
Rot. Bonds10

About (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid

(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid (PubChem CID 11822508) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
PubChem CID11822508
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
SMILESC=CC[C@H](O)[C@H](C(=O)O)[C@@H](C)OCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-7-14(17)15(16(18)19)12(2)21-11-20-10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15,17H,1,7,10-11H2,2H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeySHXJGZZEALFGSZ-VHDGCEQUSA-N
XLogP2.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one
CID 25138493
(3S)-2,2-dimethyl-1-phenylmethoxyhex-5-en-3-ol
CID 53362755
(7R,8R)-7-hydroxy-8-phenylmethoxynon-1-en-3-one
CID 46186042
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
2-(1-hydroxyethyl)-4-methyl-5-phenylmethoxy-3-(prop-2-enylamino)pentanoic acid
CID 67833212
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate
CID 25138527
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid (CID 11822508) is (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid is C=CC[C@H](O)[C@H](C(=O)O)[C@@H](C)OCOCc1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid?
The InChIKey is SHXJGZZEALFGSZ-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-7-14(17)15(16(18)19)12(2)21-11-20-10-13-8-5-4-6-9-13/h3-6,8-9,12,14-15,17H,1,7,10-11H2,2H3,(H,18,19)/t12-,14+,15-/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid?
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid is sourced from PubChem (CID 11822508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).