(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

C29H41NO4 — CID 15119747

IUPAC(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
SMILESC/C(=C\C[C@@H](C)C#C[C@H]1OCN2CCC[C@H]2[C@@]1(C)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H41NO4/c1-21(14-16-22(2)27-23(3)33-28(4,5)34-27)15-17-26-29(6,25-13-10-18-30(25)20-31-26)32-19-24-11-8-7-9-12-24/h7-9,11-12,16,21,23,25-27H,10,13-14,18-20H2,1-6H3/b22-16+/t21-,23-,25+,26-,27-,29-/m1/s1
InChIKeyVLEFFCWMNOZXBN-DQWBRSCBSA-N
MW467.65 g/mol
LogP5.30
Rot. Bonds6

About (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

(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 (PubChem CID 15119747) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15119747
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name(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
SMILESC/C(=C\C[C@@H](C)C#C[C@H]1OCN2CCC[C@H]2[C@@]1(C)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C29H41NO4/c1-21(14-16-22(2)27-23(3)33-28(4,5)34-27)15-17-26-29(6,25-13-10-18-30(25)20-31-26)32-19-24-11-8-7-9-12-24/h7-9,11-12,16,21,23,25-27H,10,13-14,18-20H2,1-6H3/b22-16+/t21-,23-,25+,26-,27-,29-/m1/s1
InChIKeyVLEFFCWMNOZXBN-DQWBRSCBSA-N
XLogP5.30
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-(4-Fluorophenyl)-3-methylspiro[1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-7,2'-1,3-dioxolane]
CID 129013092
1-(2,4-Difluorophenyl)-3-methylspiro[1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-7,2'-1,3-dioxolane]
CID 129013542
(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
(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
(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
benzyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 10638293
benzyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 10852107
Ouaqcrvqqhyvpu-rccfbdprsa-
CID 21671446
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
(8S,9S,9aS,9bS)-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 59100014

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C[C@@H](C)C#C[C@H]1OCN2CCC[C@H]2[C@@]1(C)OCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is VLEFFCWMNOZXBN-DQWBRSCBSA-N. The full InChI is InChI=1S/C29H41NO4/c1-21(14-16-22(2)27-23(3)33-28(4,5)34-27)15-17-26-29(6,25-13-10-18-30(25)20-31-26)32-19-24-11-8-7-9-12-24/h7-9,11-12,16,21,23,25-27H,10,13-14,18-20H2,1-6H3/b22-16+/t21-,23-,25+,26-,27-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15119747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).