2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde

C25H34O7S — CID 10950911

About 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde

2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde (PubChem CID 10950911) has the molecular formula C25H34O7S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde
• PubChem CID: 10950911
• Molecular Formula: C25H34O7S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.20
• IUPAC Name: 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde
• SMILES: CC1=C(C2(C=O)OCCO2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H34O7S/c1-18-11-13-24(22(2,3)21(18)25(17-26)29-14-15-30-25)20(31-23(4,5)32-24)12-16-33(27,28)19-9-7-6-8-10-19/h6-10,17,20H,11-16H2,1-5H3/t20-,24+/m0/s1
• InChIKey: MYVCLUJXRAZNDU-GBXCKJPGSA-N
• XLogP: 3.82
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde?

The IUPAC name of 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde (CID 10950911) is 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde.

What is the SMILES notation for 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde?

The canonical SMILES for 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde is CC1=C(C2(C=O)OCCO2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2CCS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde?

The InChIKey is MYVCLUJXRAZNDU-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H34O7S/c1-18-11-13-24(22(2,3)21(18)25(17-26)29-14-15-30-25)20(31-23(4,5)32-24)12-16-33(27,28)19-9-7-6-8-10-19/h6-10,17,20H,11-16H2,1-5H3/t20-,24+/m0/s1.

What are the key properties of 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde?

2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde has a molecular weight of 478.61 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 10950911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).