(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol

C24H31NO5 — CID 15085435

IUPAC(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
SMILESO[C@@H]1CCCN2C[C@@H](OCOCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@@H]12
InChIInChI=1S/C24H31NO5/c26-21-12-7-13-25-14-22(29-17-27-15-19-8-3-1-4-9-19)24(23(21)25)30-18-28-16-20-10-5-2-6-11-20/h1-6,8-11,21-24,26H,7,12-18H2/t21-,22-,23-,24-/m1/s1
InChIKeyJWMYMHIKSOTSBH-MOUTVQLLSA-N
MW413.51 g/mol
LogP2.94
Rot. Bonds10

About (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol

(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol (PubChem CID 15085435) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol.

Molecular Properties

Compound Name(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
PubChem CID15085435
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
SMILESO[C@@H]1CCCN2C[C@@H](OCOCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@@H]12
InChIInChI=1S/C24H31NO5/c26-21-12-7-13-25-14-22(29-17-27-15-19-8-3-1-4-9-19)24(23(21)25)30-18-28-16-20-10-5-2-6-11-20/h1-6,8-11,21-24,26H,7,12-18H2/t21-,22-,23-,24-/m1/s1
InChIKeyJWMYMHIKSOTSBH-MOUTVQLLSA-N
XLogP2.94
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 15287282
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CID 10528478
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(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The IUPAC name of (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol (CID 15085435) is (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol.
What is the SMILES notation for (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The canonical SMILES for (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol is O[C@@H]1CCCN2C[C@@H](OCOCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@@H]12.
What is the InChIKey of (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
The InChIKey is JWMYMHIKSOTSBH-MOUTVQLLSA-N. The full InChI is InChI=1S/C24H31NO5/c26-21-12-7-13-25-14-22(29-17-27-15-19-8-3-1-4-9-19)24(23(21)25)30-18-28-16-20-10-5-2-6-11-20/h1-6,8-11,21-24,26H,7,12-18H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol?
(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol has a molecular weight of 413.51 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol is sourced from PubChem (CID 15085435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).