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

C23H32O4 — CID 163188080

IUPAC2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
SMILESC/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C
InChIInChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3/b14-6+/t16-,17-,23+/m1/s1
InChIKeyJSPPDMSCDGJJOM-UDWNXSLMSA-N
MW372.51 g/mol
LogP5.13
Rot. Bonds6

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

2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde (PubChem CID 163188080) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
PubChem CID163188080
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
SMILESC/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C
InChIInChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3/b14-6+/t16-,17-,23+/m1/s1
InChIKeyJSPPDMSCDGJJOM-UDWNXSLMSA-N
XLogP5.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde?
The IUPAC name of 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) is 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde?
The canonical SMILES for 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde is C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C.
What is the InChIKey of 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde?
The InChIKey is JSPPDMSCDGJJOM-UDWNXSLMSA-N. The full InChI is InChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3/b14-6+/t16-,17-,23+/m1/s1.
What are the key properties of 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde?
2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde has a molecular weight of 372.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde is sourced from PubChem (CID 163188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).