(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol

C20H29NO4 — CID 59100006

IUPAC(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
SMILESCC1(C)OC2CN3C[C@@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H29NO4/c1-20(2)24-17-12-21-11-15(10-16(22)18(21)19(17)25-20)8-9-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17?,18+,19+/m0/s1
InChIKeyNCKLVJOBRSIFMB-SODMIOSESA-N
MW347.46 g/mol
LogP2.18
Rot. Bonds5

About (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol

(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol (PubChem CID 59100006) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol.

Molecular Properties

Compound Name(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
PubChem CID59100006
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
SMILESCC1(C)OC2CN3C[C@@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H29NO4/c1-20(2)24-17-12-21-11-15(10-16(22)18(21)19(17)25-20)8-9-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17?,18+,19+/m0/s1
InChIKeyNCKLVJOBRSIFMB-SODMIOSESA-N
XLogP2.18
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The IUPAC name of (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol (CID 59100006) is (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol.
What is the SMILES notation for (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The canonical SMILES for (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol is CC1(C)OC2CN3C[C@@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1.
What is the InChIKey of (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
The InChIKey is NCKLVJOBRSIFMB-SODMIOSESA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2)24-17-12-21-11-15(10-16(22)18(21)19(17)25-20)8-9-23-13-14-6-4-3-5-7-14/h3-7,15-19,22H,8-13H2,1-2H3/t15-,16+,17?,18+,19+/m0/s1.
What are the key properties of (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol?
(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol has a molecular weight of 347.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol is sourced from PubChem (CID 59100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).