(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

C26H32ClNO6 — CID 154632672

IUPAC(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCCCC1=NC2(c3ccc(Cl)c(Cc4ccc(OC(C)C)cc4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1
InChIInChI=1S/C26H32ClNO6/c1-4-5-22-28-26(25(33-22)24(31)23(30)21(14-29)34-26)18-8-11-20(27)17(13-18)12-16-6-9-19(10-7-16)32-15(2)3/h6-11,13,15,21,23-25,29-31H,4-5,12,14H2,1-3H3/t21-,23-,24+,25?,26?/m1/s1
InChIKeyURXZXCZRIJKNOD-KUNPPPFKSA-N
MW490.00 g/mol
LogP3.58
Rot. Bonds8

About (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (PubChem CID 154632672) has the molecular formula C26H32ClNO6 and a molecular weight of 490.00 g/mol. Its IUPAC name is (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.

Molecular Properties

Compound Name(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
PubChem CID154632672
Molecular FormulaC26H32ClNO6
Molecular Weight490.00 g/mol
Exact Mass489.19
IUPAC Name(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCCCC1=NC2(c3ccc(Cl)c(Cc4ccc(OC(C)C)cc4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1
InChIInChI=1S/C26H32ClNO6/c1-4-5-22-28-26(25(33-22)24(31)23(30)21(14-29)34-26)18-8-11-20(27)17(13-18)12-16-6-9-19(10-7-16)32-15(2)3/h6-11,13,15,21,23-25,29-31H,4-5,12,14H2,1-3H3/t21-,23-,24+,25?,26?/m1/s1
InChIKeyURXZXCZRIJKNOD-KUNPPPFKSA-N
XLogP3.58
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The IUPAC name of (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (CID 154632672) is (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.
What is the SMILES notation for (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The canonical SMILES for (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is CCCC1=NC2(c3ccc(Cl)c(Cc4ccc(OC(C)C)cc4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1.
What is the InChIKey of (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The InChIKey is URXZXCZRIJKNOD-KUNPPPFKSA-N. The full InChI is InChI=1S/C26H32ClNO6/c1-4-5-22-28-26(25(33-22)24(31)23(30)21(14-29)34-26)18-8-11-20(27)17(13-18)12-16-6-9-19(10-7-16)32-15(2)3/h6-11,13,15,21,23-25,29-31H,4-5,12,14H2,1-3H3/t21-,23-,24+,25?,26?/m1/s1.
What are the key properties of (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
(5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol has a molecular weight of 490.00 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3a-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 154632672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).