3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one

C74H103ClINO11Si2 — CID 158692182

About 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one

3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one (PubChem CID 158692182) has the molecular formula C74H103ClINO11Si2 and a molecular weight of 1401.16 g/mol. Its IUPAC name is 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
• PubChem CID: 158692182
• Molecular Formula: C74H103ClINO11Si2
• Molecular Weight: 1401.16 g/mol
• Exact Mass: 1399.58
• IUPAC Name: 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
• SMILES: C=C1C[C@H](CCCO)O[C@H]1CCC1CCC(=O)O1.C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC1CCC(=O)O1.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCCO)CC2(CI)O1
• InChI: InChI=1S/C30H40O4Si.C16H19ClSi.C14H22INO3.C14H22O4/c1-23-22-25(33-28(23)19-17-24-18-20-29(31)34-24)12-11-21-32-35(30(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-16-7-6-11-4-5-13-14(10-15,19-11)9-12(18-13)3-2-8-17;1-10-9-12(3-2-8-15)17-13(10)6-4-11-5-7-14(16)18-11/h5-10,13-16,24-25,28H,1,11-12,17-22H2,2-4H3;4-13H,1-3H3;11-13,17H,2-10H2;11-13,15H,1-9H2/t24?,25-,28-;;11-,12+,13+,14?;11?,12-,13-/m0.10/s1
• InChIKey: IGMKDVCXCUWNFY-JSVPBBMZSA-N
• XLogP: 13.86
• TPSA: 143.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.16
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?

The IUPAC name of 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one (CID 158692182) is 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one.

What is the SMILES notation for 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?

The canonical SMILES for 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one is C=C1C[C@H](CCCO)O[C@H]1CCC1CCC(=O)O1.C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC1CCC(=O)O1.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCCO)CC2(CI)O1.

What is the InChIKey of 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?

The InChIKey is IGMKDVCXCUWNFY-JSVPBBMZSA-N. The full InChI is InChI=1S/C30H40O4Si.C16H19ClSi.C14H22INO3.C14H22O4/c1-23-22-25(33-28(23)19-17-24-18-20-29(31)34-24)12-11-21-32-35(30(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-16-7-6-11-4-5-13-14(10-15,19-11)9-12(18-13)3-2-8-17;1-10-9-12(3-2-8-15)17-13(10)6-4-11-5-7-14(16)18-11/h5-10,13-16,24-25,28H,1,11-12,17-22H2,2-4H3;4-13H,1-3H3;11-13,17H,2-10H2;11-13,15H,1-9H2/t24?,25-,28-;;11-,12+,13+,14?;11?,12-,13-/m0.10/s1.

What are the key properties of 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?

3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one has a molecular weight of 1401.16 g/mol, XLogP of 13.86, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 158692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).