(3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one

C31H42O4Si — CID 89329051

About (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one

(3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one (PubChem CID 89329051) has the molecular formula C31H42O4Si and a molecular weight of 506.76 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
• PubChem CID: 89329051
• Molecular Formula: C31H42O4Si
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.29
• IUPAC Name: (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
• SMILES: C=C1C[C@H](CCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@H]1CC[C@@H]1C[C@@H](C)C(=O)O1
• InChI: InChI=1S/C31H42O4Si/c1-23-21-25(34-29(23)19-18-26-22-24(2)30(32)35-26)13-11-12-20-31(3,4)36(33,27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-10,14-17,24-26,29,33H,1,11-13,18-22H2,2-4H3/t24-,25+,26-,29+/m1/s1
• InChIKey: ARLHDPQIMMXRNK-KGWIZABPSA-N
• XLogP: 5.52
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one?

The IUPAC name of (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one (CID 89329051) is (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one.

What is the SMILES notation for (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one?

The canonical SMILES for (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one is C=C1C[C@H](CCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@H]1CC[C@@H]1C[C@@H](C)C(=O)O1.

What is the InChIKey of (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one?

The InChIKey is ARLHDPQIMMXRNK-KGWIZABPSA-N. The full InChI is InChI=1S/C31H42O4Si/c1-23-21-25(34-29(23)19-18-26-22-24(2)30(32)35-26)13-11-12-20-31(3,4)36(33,27-14-7-5-8-15-27)28-16-9-6-10-17-28/h5-10,14-17,24-26,29,33H,1,11-13,18-22H2,2-4H3/t24-,25+,26-,29+/m1/s1.

What are the key properties of (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one?

(3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one has a molecular weight of 506.76 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one is sourced from PubChem (CID 89329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).