(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol

C22H34O4 — CID 67673856

IUPAC(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol
SMILESC=C(C[C@@H](OC)[C@@H](CCCC)OCc1ccccc1)[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C22H34O4/c1-4-5-13-20(26-16-18-10-7-6-8-11-18)21(24-3)15-17(2)22-19(23)12-9-14-25-22/h6-8,10-11,19-23H,2,4-5,9,12-16H2,1,3H3/t19-,20-,21-,22+/m1/s1
InChIKeyHPRUXDWQFRDJMS-YSFYHYPLSA-N
MW362.51 g/mol
LogP4.26
Rot. Bonds11

About (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol

(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol (PubChem CID 67673856) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol
PubChem CID67673856
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol
SMILESC=C(C[C@@H](OC)[C@@H](CCCC)OCc1ccccc1)[C@@H]1OCCC[C@H]1O
InChIInChI=1S/C22H34O4/c1-4-5-13-20(26-16-18-10-7-6-8-11-18)21(24-3)15-17(2)22-19(23)12-9-14-25-22/h6-8,10-11,19-23H,2,4-5,9,12-16H2,1,3H3/t19-,20-,21-,22+/m1/s1
InChIKeyHPRUXDWQFRDJMS-YSFYHYPLSA-N
XLogP4.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol with MolForge

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Related Compounds

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CID 11055780
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CID 14992256
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(2S,3S)-3-hexadecylsulfanyl-2-(phenylmethoxymethyl)oxane
CID 22841015
(2R,3S)-2-[(2R)-2-phenylmethoxypenta-3,4-dienyl]oxan-3-ol
CID 72702193
3-methoxy-2-phenylmethoxy-N-propyloctadecan-1-amine
CID 54119978
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
(2R,3R)-2-methoxy-3-phenylmethoxyoxane
CID 139918795
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol?
The IUPAC name of (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol (CID 67673856) is (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol.
What is the SMILES notation for (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol?
The canonical SMILES for (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol is C=C(C[C@@H](OC)[C@@H](CCCC)OCc1ccccc1)[C@@H]1OCCC[C@H]1O.
What is the InChIKey of (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol?
The InChIKey is HPRUXDWQFRDJMS-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-13-20(26-16-18-10-7-6-8-11-18)21(24-3)15-17(2)22-19(23)12-9-14-25-22/h6-8,10-11,19-23H,2,4-5,9,12-16H2,1,3H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol?
(2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol has a molecular weight of 362.51 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4R,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]oxan-3-ol is sourced from PubChem (CID 67673856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).