(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C22H38O3 — CID 166444578

About (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 166444578) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
• PubChem CID: 166444578
• Molecular Formula: C22H38O3
• Molecular Weight: 350.54 g/mol
• Exact Mass: 350.28
• IUPAC Name: (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
• SMILES: CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C=O
• InChI: InChI=1S/C22H38O3/c1-5-6-7-8-10-17(2)19-14-13-18-20(22(19,3)15-23)11-9-12-21(18)25-16-24-4/h13-15,17-21H,5-12,16H2,1-4H3/t17-,18+,19+,20-,21-,22-/m1/s1
• InChIKey: BYPBPNTVPLXWBD-VFPNFYTQSA-N
• XLogP: 5.39
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The IUPAC name of (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 166444578) is (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C=O.

What is the InChIKey of (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

The InChIKey is BYPBPNTVPLXWBD-VFPNFYTQSA-N. The full InChI is InChI=1S/C22H38O3/c1-5-6-7-8-10-17(2)19-14-13-18-20(22(19,3)15-23)11-9-12-21(18)25-16-24-4/h13-15,17-21H,5-12,16H2,1-4H3/t17-,18+,19+,20-,21-,22-/m1/s1.

What are the key properties of (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?

(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 350.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 166444578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).