2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde

C23H32O5 — CID 101250968

IUPAC2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
SMILESC=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(O)Cc1c(O)c(C)cc(C=O)c1O
InChIInChI=1S/C23H32O5/c1-13(8-9-23(5)15(3)6-7-19(25)16(23)4)20(26)11-18-21(27)14(2)10-17(12-24)22(18)28/h10,12,15-16,20,26-28H,1,6-9,11H2,2-5H3/t15-,16+,20?,23+/m1/s1
InChIKeyWMWCXLLJPFZATQ-ZLCGBHAHSA-N
MW388.50 g/mol
LogP4.10
Rot. Bonds7

About 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde

2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde (PubChem CID 101250968) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
PubChem CID101250968
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
SMILESC=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(O)Cc1c(O)c(C)cc(C=O)c1O
InChIInChI=1S/C23H32O5/c1-13(8-9-23(5)15(3)6-7-19(25)16(23)4)20(26)11-18-21(27)14(2)10-17(12-24)22(18)28/h10,12,15-16,20,26-28H,1,6-9,11H2,2-5H3/t15-,16+,20?,23+/m1/s1
InChIKeyWMWCXLLJPFZATQ-ZLCGBHAHSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
CID 163188080
5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde
CID 172883269
2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
CID 74478856
2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 163059586
methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-(hydroxymethyl)-5-[(1R,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 125416233
5-hydroxy-2,7-dimethyl-2-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethyl]chromene-6-carboxylic acid
CID 139332182
5-hydroxy-2,7-dimethyl-2-[2-(1,2,6-trimethyl-3-oxocyclohexyl)ethyl]chromene-6-carboxylic acid
CID 140774474
4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
CID 162898552
5-cyclopropyl-2-hydroxy-3-methylbenzaldehyde
CID 129178282
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
CID 71551561
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde (CID 101250968) is 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde is C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(O)Cc1c(O)c(C)cc(C=O)c1O.
What is the InChIKey of 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde?
The InChIKey is WMWCXLLJPFZATQ-ZLCGBHAHSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(8-9-23(5)15(3)6-7-19(25)16(23)4)20(26)11-18-21(27)14(2)10-17(12-24)22(18)28/h10,12,15-16,20,26-28H,1,6-9,11H2,2-5H3/t15-,16+,20?,23+/m1/s1.
What are the key properties of 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde?
2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde has a molecular weight of 388.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde is sourced from PubChem (CID 101250968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).