2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid

C47H90O11Si2 — CID 101409415

About 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid

2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid (PubChem CID 101409415) has the molecular formula C47H90O11Si2 and a molecular weight of 887.40 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid
• PubChem CID: 101409415
• Molecular Formula: C47H90O11Si2
• Molecular Weight: 887.40 g/mol
• Exact Mass: 886.60
• IUPAC Name: 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid
• SMILES: CC[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@@H]1O[C@]2(CC[C@H]1OC)O[C@@H](C[C@@H](C[C@@H](C[C@@H]1CCC[C@H](CC(=O)O)O1)OC(C)C)OC(C)C)[C@H](C)CC2=O
• InChI: InChI=1S/C47H90O11Si2/c1-15-34(12)44(57-59(16-2,17-3)18-4)46(58-60(19-5,20-6)21-7)45-40(51-14)25-26-47(56-45)42(48)27-35(13)41(55-47)30-39(53-33(10)11)29-38(52-32(8)9)28-36-23-22-24-37(54-36)31-43(49)50/h32-41,44-46H,15-31H2,1-14H3,(H,49,50)/t34-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47+/m1/s1
• InChIKey: DJDAXNRBHSWLCZ-DADUEPOJSA-N
• XLogP: 10.87
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.40
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid (CID 101409415) is 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid is CC[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@@H]1O[C@]2(CC[C@H]1OC)O[C@@H](C[C@@H](C[C@@H](C[C@@H]1CCC[C@H](CC(=O)O)O1)OC(C)C)OC(C)C)[C@H](C)CC2=O.

What is the InChIKey of 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid?

The InChIKey is DJDAXNRBHSWLCZ-DADUEPOJSA-N. The full InChI is InChI=1S/C47H90O11Si2/c1-15-34(12)44(57-59(16-2,17-3)18-4)46(58-60(19-5,20-6)21-7)45-40(51-14)25-26-47(56-45)42(48)27-35(13)41(55-47)30-39(53-33(10)11)29-38(52-32(8)9)28-36-23-22-24-37(54-36)31-43(49)50/h32-41,44-46H,15-31H2,1-14H3,(H,49,50)/t34-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47+/m1/s1.

What are the key properties of 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid?

2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid has a molecular weight of 887.40 g/mol, XLogP of 10.87, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-6-[(2R,4R)-5-[(2R,3R,6S,8S,9R)-3-methoxy-9-methyl-2-[(1S,2R,3R)-3-methyl-1,2-bis(triethylsilyloxy)pentyl]-11-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-di(propan-2-yloxy)pentyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 101409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).