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

C22H30O4 — CID 23425748

IUPAC3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
SMILESCC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1O
InChIInChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)20(26)15(12-23)19(14)25/h6,11-12,16,18,24-26H,5,7-10H2,1-4H3/t16-,18?,22+/m0/s1
InChIKeySKKQYRZGBKHKPE-DGNGOZCVSA-N
MW358.48 g/mol
LogP4.96
Rot. Bonds3

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

3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde (PubChem CID 23425748) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
PubChem CID23425748
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde
SMILESCC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1O
InChIInChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)20(26)15(12-23)19(14)25/h6,11-12,16,18,24-26H,5,7-10H2,1-4H3/t16-,18?,22+/m0/s1
InChIKeySKKQYRZGBKHKPE-DGNGOZCVSA-N
XLogP4.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
CID 44566740
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
CID 162960119
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
CID 72786897
4-[[(1R,4aR,6S,8aR)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxybenzaldehyde
CID 71580666
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
CID 123845529
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
CID 11047648

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde?
The IUPAC name of 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde (CID 23425748) is 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde.
What is the SMILES notation for 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde?
The canonical SMILES for 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde is CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1O.
What is the InChIKey of 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde?
The InChIKey is SKKQYRZGBKHKPE-DGNGOZCVSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)20(26)15(12-23)19(14)25/h6,11-12,16,18,24-26H,5,7-10H2,1-4H3/t16-,18?,22+/m0/s1.
What are the key properties of 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde?
3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde has a molecular weight of 358.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5,6-trihydroxybenzaldehyde is sourced from PubChem (CID 23425748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).