(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol

C27H45NO5 — CID 42636503

IUPAC(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol
SMILESCOCO[C@H]1CN2CC[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H45NO5/c1-15(2)19-11-20(16(3)4)24(21(12-19)17(5)6)18(7)33-22-9-10-28-13-23(32-14-31-8)26(29)27(30)25(22)28/h11-12,15-18,22-23,25-27,29-30H,9-10,13-14H2,1-8H3/t18-,22+,23+,25-,26-,27-/m1/s1
InChIKeyNROWJYSFNLQWPD-FUWDCPPJSA-N
MW463.66 g/mol
LogP4.30
Rot. Bonds9

About (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol

(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol (PubChem CID 42636503) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol.

Molecular Properties

Compound Name(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol
PubChem CID42636503
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Name(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol
SMILESCOCO[C@H]1CN2CC[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H45NO5/c1-15(2)19-11-20(16(3)4)24(21(12-19)17(5)6)18(7)33-22-9-10-28-13-23(32-14-31-8)26(29)27(30)25(22)28/h11-12,15-18,22-23,25-27,29-30H,9-10,13-14H2,1-8H3/t18-,22+,23+,25-,26-,27-/m1/s1
InChIKeyNROWJYSFNLQWPD-FUWDCPPJSA-N
XLogP4.30
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol?
The IUPAC name of (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol (CID 42636503) is (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol.
What is the SMILES notation for (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol?
The canonical SMILES for (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol is COCO[C@H]1CN2CC[C@H](O[C@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol?
The InChIKey is NROWJYSFNLQWPD-FUWDCPPJSA-N. The full InChI is InChI=1S/C27H45NO5/c1-15(2)19-11-20(16(3)4)24(21(12-19)17(5)6)18(7)33-22-9-10-28-13-23(32-14-31-8)26(29)27(30)25(22)28/h11-12,15-18,22-23,25-27,29-30H,9-10,13-14H2,1-8H3/t18-,22+,23+,25-,26-,27-/m1/s1.
What are the key properties of (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol?
(1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol has a molecular weight of 463.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8R,8aS)-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-7,8-diol is sourced from PubChem (CID 42636503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).