(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H28O7 — CID 110158143

IUPAC(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](O[C@@H]2C[C@H](c3ccccc3)O[C@@H]3CCC[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O7/c21-10-16-17(22)18(23)19(24)20(27-16)26-15-9-14(11-5-2-1-3-6-11)25-13-8-4-7-12(13)15/h1-3,5-6,12-24H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyHREUTUWILNMRSM-CFSOAWKOSA-N
MW380.44 g/mol
LogP0.50
Rot. Bonds4

About (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 110158143) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID110158143
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](O[C@@H]2C[C@H](c3ccccc3)O[C@@H]3CCC[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O7/c21-10-16-17(22)18(23)19(24)20(27-16)26-15-9-14(11-5-2-1-3-6-11)25-13-8-4-7-12(13)15/h1-3,5-6,12-24H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyHREUTUWILNMRSM-CFSOAWKOSA-N
XLogP0.50
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
N-[(2R,4R,4aS,7aR)-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110158140
N-[(2R,4R,4aS,7aR)-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
CID 110158137
(2R,3R,4S,5S,6R)-2-diphenylphosphanyloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67777099
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101471944
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
(2S,5R)-2-[[(6R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139026189
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163158546
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 110158143) is (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@H](O[C@@H]2C[C@H](c3ccccc3)O[C@@H]3CCC[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HREUTUWILNMRSM-CFSOAWKOSA-N. The full InChI is InChI=1S/C20H28O7/c21-10-16-17(22)18(23)19(24)20(27-16)26-15-9-14(11-5-2-1-3-6-11)25-13-8-4-7-12(13)15/h1-3,5-6,12-24H,4,7-10H2/t12-,13-,14-,15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 380.44 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[[(2R,4R,4aR,7aR)-2-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 110158143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).