(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

C39H70O6Si2 — CID 138981340

About (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (PubChem CID 138981340) has the molecular formula C39H70O6Si2 and a molecular weight of 691.15 g/mol. Its IUPAC name is (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
• PubChem CID: 138981340
• Molecular Formula: C39H70O6Si2
• Molecular Weight: 691.15 g/mol
• Exact Mass: 690.47
• IUPAC Name: (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
• SMILES: CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)C[C@@H]([C@H]2C=C[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C=O)CC(=O)O1
• InChI: InChI=1S/C39H70O6Si2/c1-14-31-16-15-17-37(45-47(25(2)3,26(4)5)27(6)7)28(8)36(41)21-30(22-38(42)43-31)33-19-18-29-20-32(23-34(29)35(33)24-40)44-46(12,13)39(9,10)11/h18-19,24-35,37H,14-17,20-23H2,1-13H3/t28-,29+,30-,31-,32+,33-,34+,35+,37-/m1/s1
• InChIKey: XRQHXQGJICIAFW-LWUXWGIESA-N
• XLogP: 10.07
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.15
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?

The IUPAC name of (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (CID 138981340) is (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.

What is the SMILES notation for (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?

The canonical SMILES for (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)C[C@@H]([C@H]2C=C[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C=O)CC(=O)O1.

What is the InChIKey of (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?

The InChIKey is XRQHXQGJICIAFW-LWUXWGIESA-N. The full InChI is InChI=1S/C39H70O6Si2/c1-14-31-16-15-17-37(45-47(25(2)3,26(4)5)27(6)7)28(8)36(41)21-30(22-38(42)43-31)33-19-18-29-20-32(23-34(29)35(33)24-40)44-46(12,13)39(9,10)11/h18-19,24-35,37H,14-17,20-23H2,1-13H3/t28-,29+,30-,31-,32+,33-,34+,35+,37-/m1/s1.

What are the key properties of (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?

(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde has a molecular weight of 691.15 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 138981340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).