(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

C32H45IO3Si — CID 11490586

About (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 11490586) has the molecular formula C32H45IO3Si and a molecular weight of 632.70 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
• PubChem CID: 11490586
• Molecular Formula: C32H45IO3Si
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.22
• IUPAC Name: (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
• SMILES: C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=C
• InChI: InChI=1S/C32H45IO3Si/c1-24(26(3)33)22-27(34)19-20-31-25(2)23-28(36-31)14-13-21-35-37(32(4,5)6,29-15-9-7-10-16-29)30-17-11-8-12-18-30/h7-12,15-18,24,27-28,31,34H,2-3,13-14,19-23H2,1,4-6H3/t24-,27-,28+,31+/m1/s1
• InChIKey: PTQLJJYCAVATSK-UOKCPPMWSA-N
• XLogP: 7.17
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?

The IUPAC name of (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 11490586) is (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?

The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1=C.

What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?

The InChIKey is PTQLJJYCAVATSK-UOKCPPMWSA-N. The full InChI is InChI=1S/C32H45IO3Si/c1-24(26(3)33)22-27(34)19-20-31-25(2)23-28(36-31)14-13-21-35-37(32(4,5)6,29-15-9-7-10-16-29)30-17-11-8-12-18-30/h7-12,15-18,24,27-28,31,34H,2-3,13-14,19-23H2,1,4-6H3/t24-,27-,28+,31+/m1/s1.

What are the key properties of (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?

(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 632.70 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 11490586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).