4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde

C22H29BrO3 — CID 71580667

IUPAC4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
SMILESCC1=C(Cc2cc(O)c(C=O)cc2O)[C@@]2(C)CC[C@H](Br)C(C)(C)[C@@H]2CC1
InChIInChI=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/h10-12,19-20,25-26H,5-9H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyXZIOAKQLDBOYOM-JAXLGGSGSA-N
MW421.38 g/mol
LogP5.77
Rot. Bonds3

About 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde

4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde (PubChem CID 71580667) has the molecular formula C22H29BrO3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde.

Molecular Properties

Compound Name4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
PubChem CID71580667
Molecular FormulaC22H29BrO3
Molecular Weight421.38 g/mol
Exact Mass420.13
IUPAC Name4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
SMILESCC1=C(Cc2cc(O)c(C=O)cc2O)[C@@]2(C)CC[C@H](Br)C(C)(C)[C@@H]2CC1
InChIInChI=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/h10-12,19-20,25-26H,5-9H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyXZIOAKQLDBOYOM-JAXLGGSGSA-N
XLogP5.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?
The IUPAC name of 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde (CID 71580667) is 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde.
What is the SMILES notation for 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?
The canonical SMILES for 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde is CC1=C(Cc2cc(O)c(C=O)cc2O)[C@@]2(C)CC[C@H](Br)C(C)(C)[C@@H]2CC1.
What is the InChIKey of 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?
The InChIKey is XZIOAKQLDBOYOM-JAXLGGSGSA-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/h10-12,19-20,25-26H,5-9H2,1-4H3/t19-,20-,22+/m0/s1.
What are the key properties of 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde?
4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde has a molecular weight of 421.38 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,6S,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde is sourced from PubChem (CID 71580667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).