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

C29H42INO4 — CID 15286464

IUPAC(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESC/C(=C\C[C@@H](C)/C(I)=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H42INO4/c1-19(14-15-20(2)26-21(3)34-28(4,5)35-26)25(30)23-17-31-16-10-13-24(31)29(6,27(23)32)33-18-22-11-8-7-9-12-22/h7-9,11-12,15,19,21,24,26-27,32H,10,13-14,16-18H2,1-6H3/b20-15+,25-23-/t19-,21-,24+,26-,27-,29-/m1/s1
InChIKeyBOYDKEXNAFXCCJ-XCDGYGDJSA-N
MW595.56 g/mol
LogP6.00
Rot. Bonds7

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

(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (PubChem CID 15286464) has the molecular formula C29H42INO4 and a molecular weight of 595.56 g/mol. Its IUPAC name is (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.

Molecular Properties

Compound Name(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
PubChem CID15286464
Molecular FormulaC29H42INO4
Molecular Weight595.56 g/mol
Exact Mass595.22
IUPAC Name(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
SMILESC/C(=C\C[C@@H](C)/C(I)=C1\CN2CCC[C@H]2[C@@](C)(OCc2ccccc2)[C@@H]1O)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H42INO4/c1-19(14-15-20(2)26-21(3)34-28(4,5)35-26)25(30)23-17-31-16-10-13-24(31)29(6,27(23)32)33-18-22-11-8-7-9-12-22/h7-9,11-12,15,19,21,24,26-27,32H,10,13-14,16-18H2,1-6H3/b20-15+,25-23-/t19-,21-,24+,26-,27-,29-/m1/s1
InChIKeyBOYDKEXNAFXCCJ-XCDGYGDJSA-N
XLogP6.00
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 5470307
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyl-4-phenylmethoxybutylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13921282
(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
2-[(2S)-2-[(E,2R,3R,6R)-3-hydroxy-6-methyl-2-phenylmethoxy-9-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]dec-8-en-4-yn-2-yl]pyrrolidin-1-yl]acetonitrile
CID 15119743
(3R,4R,4aS)-4-methyl-3-[(E,3R)-3-methyl-6-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-5-en-1-ynyl]-4-phenylmethoxy-1,3,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazine
CID 15119747
(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
CID 15119749
(1S,6R,7R)-11-ethynyl-4,4-dimethyl-11-phenyl-3,5,12-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-7-ol
CID 134957041
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
CID 10402736
(6Z,8S,8aS)-6-[(E,2R,6S)-2,5-dimethyl-6-phenylmethoxyoct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 13997221
(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 15085435
2,2-Dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 21364000
(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

Frequently Asked Questions

What is the IUPAC name of (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The IUPAC name of (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol (CID 15286464) is (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol.
What is the SMILES notation for (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The canonical SMILES for (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is C/C(=C\C[C@@H](C)/C(I)=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 (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
The InChIKey is BOYDKEXNAFXCCJ-XCDGYGDJSA-N. The full InChI is InChI=1S/C29H42INO4/c1-19(14-15-20(2)26-21(3)34-28(4,5)35-26)25(30)23-17-31-16-10-13-24(31)29(6,27(23)32)33-18-22-11-8-7-9-12-22/h7-9,11-12,15,19,21,24,26-27,32H,10,13-14,16-18H2,1-6H3/b20-15+,25-23-/t19-,21-,24+,26-,27-,29-/m1/s1.
What are the key properties of (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol?
(6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol has a molecular weight of 595.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,7R,8R,8aS)-6-[(E,2R)-1-iodo-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-4-enylidene]-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol is sourced from PubChem (CID 15286464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).