(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol

C23H41NO7 — CID 170056484

IUPAC(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
SMILESCCCC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3N=C(C)O[C@H]3O[C@@H]2CO)[C@@H](O)[C@@H](CCC)[C@@H]1CCC
InChIInChI=1S/C23H41NO7/c1-5-8-11-16-14(9-6-2)15(10-7-3)19(26)23(29-16)31-21-17(12-25)30-22-18(20(21)27)24-13(4)28-22/h14-23,25-27H,5-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20+,21+,22-,23-/m0/s1
InChIKeyNCEMQHQVJVDVEH-HUOCRWEFSA-N
MW443.58 g/mol
LogP2.38
Rot. Bonds10

About (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol

(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol (PubChem CID 170056484) has the molecular formula C23H41NO7 and a molecular weight of 443.58 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
PubChem CID170056484
Molecular FormulaC23H41NO7
Molecular Weight443.58 g/mol
Exact Mass443.29
IUPAC Name(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
SMILESCCCC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3N=C(C)O[C@H]3O[C@@H]2CO)[C@@H](O)[C@@H](CCC)[C@@H]1CCC
InChIInChI=1S/C23H41NO7/c1-5-8-11-16-14(9-6-2)15(10-7-3)19(26)23(29-16)31-21-17(12-25)30-22-18(20(21)27)24-13(4)28-22/h14-23,25-27H,5-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20+,21+,22-,23-/m0/s1
InChIKeyNCEMQHQVJVDVEH-HUOCRWEFSA-N
XLogP2.38
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol with MolForge

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Related Compounds

(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-ethyloxane-3,4,5-triol
CID 171749727
(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171749734
(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 171749748
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
(2S,4S,5S)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[2-[3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxymethyl]oxane-3,4,5-triol
CID 176584613
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[(E)-prop-2-ynoxyiminomethyl]oxane-3,4,5-triol
CID 171727355
(2S,4S,5R)-2-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-6-[[2-(3-azidopropoxy)ethylamino]methyl]oxane-3,4,5-triol
CID 171727391
(3R,6S)-6-[[(3aR,6S)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,4-diol
CID 70886429
N-[[(3R,4S,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-pent-4-ynoxypropanamide
CID 171727359
(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6S,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11304157
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate
CID 122419041

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol (CID 170056484) is (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol is CCCC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3N=C(C)O[C@H]3O[C@@H]2CO)[C@@H](O)[C@@H](CCC)[C@@H]1CCC.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol?
The InChIKey is NCEMQHQVJVDVEH-HUOCRWEFSA-N. The full InChI is InChI=1S/C23H41NO7/c1-5-8-11-16-14(9-6-2)15(10-7-3)19(26)23(29-16)31-21-17(12-25)30-22-18(20(21)27)24-13(4)28-22/h14-23,25-27H,5-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20+,21+,22-,23-/m0/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol?
(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol has a molecular weight of 443.58 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol is sourced from PubChem (CID 170056484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).