2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde

C20H34O2 — CID 162957607

About 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde

2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde (PubChem CID 162957607) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
• PubChem CID: 162957607
• Molecular Formula: C20H34O2
• Molecular Weight: 306.49 g/mol
• Exact Mass: 306.26
• IUPAC Name: 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
• SMILES: C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2
• InChI: InChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m0/s1
• InChIKey: OFWIOMYSQAMADB-HHUCQEJWSA-N
• XLogP: 5.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	306.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?

The IUPAC name of 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde (CID 162957607) is 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde.

What is the SMILES notation for 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?

The canonical SMILES for 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde is C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2.

What is the InChIKey of 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?

The InChIKey is OFWIOMYSQAMADB-HHUCQEJWSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h14-16H,6-13H2,1-5H3/t15-,16+,18-,19-,20+/m0/s1.

What are the key properties of 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?

2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde has a molecular weight of 306.49 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'S,4aR,7S,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde is sourced from PubChem (CID 162957607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).