4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde

C22H29BrO3 — CID 71720161

About 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde

4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde (PubChem CID 71720161) has the molecular formula C22H29BrO3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
• PubChem CID: 71720161
• Molecular Formula: C22H29BrO3
• Molecular Weight: 421.38 g/mol
• Exact Mass: 420.13
• IUPAC Name: 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
• SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](Br)CC[C@]2(C)[C@H]1Cc1cc(O)c(C=O)cc1O
• InChI: InChI=1S/C22H29BrO3/c1-13-5-6-19-21(2,3)20(23)7-8-22(19,4)16(13)9-14-10-18(26)15(12-24)11-17(14)25/h10-12,16,19-20,25-26H,1,5-9H2,2-4H3/t16-,19-,20-,22+/m0/s1
• InChIKey: KYHAUNCXNLJHDG-RAWXMELESA-N
• XLogP: 5.62
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?

The IUPAC name of 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde (CID 71720161) is 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde.

What is the SMILES notation for 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?

The canonical SMILES for 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde is C=C1CC[C@H]2C(C)(C)[C@@H](Br)CC[C@]2(C)[C@H]1Cc1cc(O)c(C=O)cc1O.

What is the InChIKey of 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?

The InChIKey is KYHAUNCXNLJHDG-RAWXMELESA-N. The full InChI is InChI=1S/C22H29BrO3/c1-13-5-6-19-21(2,3)20(23)7-8-22(19,4)16(13)9-14-10-18(26)15(12-24)11-17(14)25/h10-12,16,19-20,25-26H,1,5-9H2,2-4H3/t16-,19-,20-,22+/m0/s1.

What are the key properties of 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?

4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde has a molecular weight of 421.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,4aR,6S,8aR)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde is sourced from PubChem (CID 71720161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).