(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol

C29H43NO4 — CID 11812703

IUPAC(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H43NO4/c1-20(14-15-21(2)26-22(3)33-28(4,5)34-26)17-24-18-30-16-10-13-25(30)29(6,27(24)31)32-19-23-11-8-7-9-12-23/h7-9,11-12,15,17,20,22,25-27,31H,10,13-14,16,18-19H2,1-6H3/b21-15+,24-17+/t20-,22-,25+,26-,27-,29-/m1/s1
InChIKeyNBEYUXAMMHEBOX-RCVZGMODSA-N
MW469.67 g/mol
LogP5.24
Rot. Bonds7

About (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol

(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (PubChem CID 11812703) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.

Molecular Properties

Compound Name(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
PubChem CID11812703
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESC/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H43NO4/c1-20(14-15-21(2)26-22(3)33-28(4,5)34-26)17-24-18-30-16-10-13-25(30)29(6,27(24)31)32-19-23-11-8-7-9-12-23/h7-9,11-12,15,17,20,22,25-27,31H,10,13-14,16,18-19H2,1-6H3/b21-15+,24-17+/t20-,22-,25+,26-,27-,29-/m1/s1
InChIKeyNBEYUXAMMHEBOX-RCVZGMODSA-N
XLogP5.24
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol with MolForge

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Related Compounds

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CID 5470307
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyl-4-phenylmethoxybutylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
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[(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-yl]oxy-triethylsilane
CID 11027109
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Frequently Asked Questions

What is the IUPAC name of (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The IUPAC name of (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (CID 11812703) is (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.
What is the SMILES notation for (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The canonical SMILES for (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The InChIKey is NBEYUXAMMHEBOX-RCVZGMODSA-N. The full InChI is InChI=1S/C29H43NO4/c1-20(14-15-21(2)26-22(3)33-28(4,5)34-26)17-24-18-30-16-10-13-25(30)29(6,27(24)31)32-19-23-11-8-7-9-12-23/h7-9,11-12,15,17,20,22,25-27,31H,10,13-14,16,18-19H2,1-6H3/b21-15+,24-17+/t20-,22-,25+,26-,27-,29-/m1/s1.
What are the key properties of (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
(6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol has a molecular weight of 469.67 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7R,8R,8aS)-8-methyl-6-[(E,2R)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is sourced from PubChem (CID 11812703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).