(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal

C18H28O5 — CID 87328584

IUPAC(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
SMILESCCCCCOC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](O)CC=O
InChIInChI=1S/C18H28O5/c1-2-3-7-12-22-14-17(21)18(16(20)10-11-19)23-13-15-8-5-4-6-9-15/h4-6,8-9,11,16-18,20-21H,2-3,7,10,12-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyFRHLGQMGPFVDQE-KURKYZTESA-N
MW324.42 g/mol
LogP2.09
Rot. Bonds13

About (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal

(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal (PubChem CID 87328584) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal.

Molecular Properties

Compound Name(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
PubChem CID87328584
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
SMILESCCCCCOC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](O)CC=O
InChIInChI=1S/C18H28O5/c1-2-3-7-12-22-14-17(21)18(16(20)10-11-19)23-13-15-8-5-4-6-9-15/h4-6,8-9,11,16-18,20-21H,2-3,7,10,12-14H2,1H3/t16-,17-,18+/m1/s1
InChIKeyFRHLGQMGPFVDQE-KURKYZTESA-N
XLogP2.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 102492233
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
1-butoxypropan-2-yloxymethylbenzene
CID 12963722

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal?
The IUPAC name of (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal (CID 87328584) is (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal.
What is the SMILES notation for (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal?
The canonical SMILES for (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal is CCCCCOC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](O)CC=O.
What is the InChIKey of (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal?
The InChIKey is FRHLGQMGPFVDQE-KURKYZTESA-N. The full InChI is InChI=1S/C18H28O5/c1-2-3-7-12-22-14-17(21)18(16(20)10-11-19)23-13-15-8-5-4-6-9-15/h4-6,8-9,11,16-18,20-21H,2-3,7,10,12-14H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal?
(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal has a molecular weight of 324.42 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal is sourced from PubChem (CID 87328584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).