2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde

C23H32O5 — CID 163059586

IUPAC2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)cc(C)c(C=O)c1O)[C@@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3/t15-,16+,21+,23+/m1/s1
InChIKeyBQAWIDAQBDWCGH-BTPZQINSSA-N
MW388.50 g/mol
LogP4.10
Rot. Bonds6

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

2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde (PubChem CID 163059586) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
PubChem CID163059586
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)cc(C)c(C=O)c1O)[C@@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3/t15-,16+,21+,23+/m1/s1
InChIKeyBQAWIDAQBDWCGH-BTPZQINSSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The IUPAC name of 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) is 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde is CC(=CCc1c(O)cc(C)c(C=O)c1O)[C@@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The InChIKey is BQAWIDAQBDWCGH-BTPZQINSSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3/t15-,16+,21+,23+/m1/s1.
What are the key properties of 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde has a molecular weight of 388.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde is sourced from PubChem (CID 163059586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).