(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

C27H29FN2O5 — CID 170558449

IUPAC(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESO[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1)c1ccc(OCc2ccccc2)c(F)n1
InChIInChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m1/s1
InChIKeyCTJYSEMDGOJKLR-ZZQHRCADSA-N
MW480.54 g/mol
LogP2.71
Rot. Bonds8

About (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (PubChem CID 170558449) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
PubChem CID170558449
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESO[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1)c1ccc(OCc2ccccc2)c(F)n1
InChIInChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m1/s1
InChIKeyCTJYSEMDGOJKLR-ZZQHRCADSA-N
XLogP2.71
TPSA95.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The IUPAC name of (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (CID 170558449) is (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.
What is the SMILES notation for (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The canonical SMILES for (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is O[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3)[C@H](O)[C@@]2(O)C1)c1ccc(OCc2ccccc2)c(F)n1.
What is the InChIKey of (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The InChIKey is CTJYSEMDGOJKLR-ZZQHRCADSA-N. The full InChI is InChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m1/s1.
What are the key properties of (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
(3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol has a molecular weight of 480.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-2-[(2R)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is sourced from PubChem (CID 170558449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).