5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

C23H33ClO5 — CID 162983933

IUPAC5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3/t19-/m0/s1
InChIKeyDVURAWKKNXOYHO-IBGZPJMESA-N
MW424.97 g/mol
LogP5.00
Rot. Bonds10

About 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 162983933) has the molecular formula C23H33ClO5 and a molecular weight of 424.97 g/mol. Its IUPAC name is 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID162983933
Molecular FormulaC23H33ClO5
Molecular Weight424.97 g/mol
Exact Mass424.20
IUPAC Name5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3/t19-/m0/s1
InChIKeyDVURAWKKNXOYHO-IBGZPJMESA-N
XLogP5.00
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 55.00
H-Bond Donors ≤ 54
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

3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 164609535
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,4-dihydroxy-6-methylbenzaldehyde
CID 85199232
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
CID 157464663
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170
5-chloro-2,4-dihydroxy-3-[(2E,6E,8E)-8-methoxy-3,7,9-trimethylundeca-2,6,8-trienyl]-6-methylbenzaldehyde
CID 135191935
(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
CID 141335763
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 86701339
3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
CID 163167406
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 162983933) is 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)CC[C@H](O)C(C)(C)O.
What is the InChIKey of 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is DVURAWKKNXOYHO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3/t19-/m0/s1.
What are the key properties of 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 424.97 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 162983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).