(5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde

C29H46O5Si — CID 134889176

About (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde

(5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde (PubChem CID 134889176) has the molecular formula C29H46O5Si and a molecular weight of 502.77 g/mol. Its IUPAC name is (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde.

Molecular Properties

• Compound Name: (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde
• PubChem CID: 134889176
• Molecular Formula: C29H46O5Si
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.31
• IUPAC Name: (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde
• SMILES: CC(C)[Si](OC[C@]1(C)[C@@H](OCc2ccccc2)C=C[C@@]2(COC(C)(C)O2)[C@H]1C=O)(C(C)C)C(C)C
• InChI: InChI=1S/C29H46O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-28(9)25(17-30)29(20-32-27(7,8)34-29)16-15-26(28)31-18-24-13-11-10-12-14-24/h10-17,21-23,25-26H,18-20H2,1-9H3/t25-,26-,28-,29+/m0/s1
• InChIKey: YRVNMOIJNUMSFO-ZSLRCHCDSA-N
• XLogP: 6.68
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde?

The IUPAC name of (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde (CID 134889176) is (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde.

What is the SMILES notation for (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde?

The canonical SMILES for (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde is CC(C)[Si](OC[C@]1(C)[C@@H](OCc2ccccc2)C=C[C@@]2(COC(C)(C)O2)[C@H]1C=O)(C(C)C)C(C)C.

What is the InChIKey of (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde?

The InChIKey is YRVNMOIJNUMSFO-ZSLRCHCDSA-N. The full InChI is InChI=1S/C29H46O5Si/c1-21(2)35(22(3)4,23(5)6)33-19-28(9)25(17-30)29(20-32-27(7,8)34-29)16-15-26(28)31-18-24-13-11-10-12-14-24/h10-17,21-23,25-26H,18-20H2,1-9H3/t25-,26-,28-,29+/m0/s1.

What are the key properties of (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde?

(5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde has a molecular weight of 502.77 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R,8S)-2,2,7-trimethyl-8-phenylmethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxaspiro[4.5]dec-9-ene-6-carbaldehyde is sourced from PubChem (CID 134889176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).