(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one

C50H72O10Si — CID 10557552

About (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one

(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one (PubChem CID 10557552) has the molecular formula C50H72O10Si and a molecular weight of 861.20 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one.

Molecular Properties

• Compound Name: (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
• PubChem CID: 10557552
• Molecular Formula: C50H72O10Si
• Molecular Weight: 861.20 g/mol
• Exact Mass: 860.49
• IUPAC Name: (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
• SMILES: C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C
• InChI: InChI=1S/C50H72O10Si/c1-13-43(57-31-38-21-25-40(55-10)26-22-38)49(59-32-36-17-15-14-16-18-36,33-56-30-37-19-23-39(54-9)24-20-37)42-29-44(60-61(11,12)47(3,4)5)50(52)28-27-41(48(50,6)7)46(58-34-53-8)45(51)35(42)2/h13-26,35,41-44,46,52H,1,27-34H2,2-12H3/t35-,41-,42+,43-,44+,46-,49-,50-/m1/s1
• InChIKey: YGZBMGBJYIZYQP-FNAJXBHBSA-N
• XLogP: 9.72
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.20
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?

The IUPAC name of (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one (CID 10557552) is (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one.

What is the SMILES notation for (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?

The canonical SMILES for (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one is C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)CC[C@H]([C@@H](OCOC)C(=O)[C@@H]1C)C2(C)C.

What is the InChIKey of (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?

The InChIKey is YGZBMGBJYIZYQP-FNAJXBHBSA-N. The full InChI is InChI=1S/C50H72O10Si/c1-13-43(57-31-38-21-25-40(55-10)26-22-38)49(59-32-36-17-15-14-16-18-36,33-56-30-37-19-23-39(54-9)24-20-37)42-29-44(60-61(11,12)47(3,4)5)50(52)28-27-41(48(50,6)7)46(58-34-53-8)45(51)35(42)2/h13-26,35,41-44,46,52H,1,27-34H2,2-12H3/t35-,41-,42+,43-,44+,46-,49-,50-/m1/s1.

What are the key properties of (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?

(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one has a molecular weight of 861.20 g/mol, XLogP of 9.72, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one is sourced from PubChem (CID 10557552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).