(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol

C25H32O6 — CID 172642128

IUPAC(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
SMILESC=CCCCO[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1O
InChIInChI=1S/C25H32O6/c1-2-3-10-15-29-25-23(27)24(30-17-20-13-8-5-9-14-20)22(26)21(31-25)18-28-16-19-11-6-4-7-12-19/h2,4-9,11-14,21-27H,1,3,10,15-18H2/t21?,22-,23?,24-,25+/m1/s1
InChIKeyNUCAPJLHLVNTAC-IAKZHMBXSA-N
MW428.53 g/mol
LogP3.22
Rot. Bonds12

About (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol

(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol (PubChem CID 172642128) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
PubChem CID172642128
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
SMILESC=CCCCO[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1O
InChIInChI=1S/C25H32O6/c1-2-3-10-15-29-25-23(27)24(30-17-20-13-8-5-9-14-20)22(26)21(31-25)18-28-16-19-11-6-4-7-12-19/h2,4-9,11-14,21-27H,1,3,10,15-18H2/t21?,22-,23?,24-,25+/m1/s1
InChIKeyNUCAPJLHLVNTAC-IAKZHMBXSA-N
XLogP3.22
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4S,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-5-pent-4-enoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 102526854
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
2-[[4-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[4-[3-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482275
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
(2S,3S,4S,5R,6R)-2-phenylmethoxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane-3,5-diol
CID 102163067
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
CID 167536300
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11018736

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol (CID 172642128) is (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol is C=CCCCO[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1O.
What is the InChIKey of (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol?
The InChIKey is NUCAPJLHLVNTAC-IAKZHMBXSA-N. The full InChI is InChI=1S/C25H32O6/c1-2-3-10-15-29-25-23(27)24(30-17-20-13-8-5-9-14-20)22(26)21(31-25)18-28-16-19-11-6-4-7-12-19/h2,4-9,11-14,21-27H,1,3,10,15-18H2/t21?,22-,23?,24-,25+/m1/s1.
What are the key properties of (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol?
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol has a molecular weight of 428.53 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol is sourced from PubChem (CID 172642128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).