(2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione

C55H108O6Si2Sn — CID 11125980

About (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione

(2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione (PubChem CID 11125980) has the molecular formula C55H108O6Si2Sn and a molecular weight of 1040.35 g/mol. Its IUPAC name is (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione.

Molecular Properties

• Compound Name: (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione
• PubChem CID: 11125980
• Molecular Formula: C55H108O6Si2Sn
• Molecular Weight: 1040.35 g/mol
• Exact Mass: 1040.67
• IUPAC Name: (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione
• SMILES: CCCC[Sn](/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@H](C)C[C@@H]1CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C1)(CCCC)CCCC
• InChI: InChI=1S/C43H81O6Si2.3C4H9.Sn/c1-19-31(8)22-32(9)39(46)27-41(48-50(17,18)43(13,14)15)35(12)23-33(10)37(44)26-38(45)34(11)24-36-20-21-40(42(25-36)47-16)49-51(28(2)3,29(4)5)30(6)7;3*1-3-4-2;/h1,19,23,28-34,36,38,40-42,45H,20-22,24-27H2,2-18H3;3*1,3-4H2,2H3;/b19-1?,35-23+;;;;/t31-,32-,33-,34-,36+,38+,40-,41+,42-;;;;/m1..../s1
• InChIKey: VEVUCYDGXAZJLM-DTLLNOFFSA-N
• XLogP: 16.25
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.35
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione?

The IUPAC name of (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione (CID 11125980) is (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione.

What is the SMILES notation for (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione?

The canonical SMILES for (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione is CCCC[Sn](/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@H](C)C[C@@H]1CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C1)(CCCC)CCCC.

What is the InChIKey of (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione?

The InChIKey is VEVUCYDGXAZJLM-DTLLNOFFSA-N. The full InChI is InChI=1S/C43H81O6Si2.3C4H9.Sn/c1-19-31(8)22-32(9)39(46)27-41(48-50(17,18)43(13,14)15)35(12)23-33(10)37(44)26-38(45)34(11)24-36-20-21-40(42(25-36)47-16)49-51(28(2)3,29(4)5)30(6)7;3*1-3-4-2;/h1,19,23,28-34,36,38,40-42,45H,20-22,24-27H2,2-18H3;3*1,3-4H2,2H3;/b19-1?,35-23+;;;;/t31-,32-,33-,34-,36+,38+,40-,41+,42-;;;;/m1..../s1.

What are the key properties of (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione?

(2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione has a molecular weight of 1040.35 g/mol, XLogP of 16.25, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6R,7E,9S,12R,14S,15E)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,6,8,12,14-pentamethyl-16-tributylstannylhexadeca-7,15-diene-5,11-dione is sourced from PubChem (CID 11125980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).