6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde

C19H24O4 — CID 142737381

IUPAC6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESC/C=C/C(O)C1CCc2c(cc(CC=C(C)C)c(O)c2C=O)O1
InChIInChI=1S/C19H24O4/c1-4-5-16(21)17-9-8-14-15(11-20)19(22)13(7-6-12(2)3)10-18(14)23-17/h4-6,10-11,16-17,21-22H,7-9H2,1-3H3/b5-4+
InChIKeyZAWXISVPEUEYIS-SNAWJCMRSA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds5

About 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde

6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde (PubChem CID 142737381) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
PubChem CID142737381
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESC/C=C/C(O)C1CCc2c(cc(CC=C(C)C)c(O)c2C=O)O1
InChIInChI=1S/C19H24O4/c1-4-5-16(21)17-9-8-14-15(11-20)19(22)13(7-6-12(2)3)10-18(14)23-17/h4-6,10-11,16-17,21-22H,7-9H2,1-3H3/b5-4+
InChIKeyZAWXISVPEUEYIS-SNAWJCMRSA-N
XLogP3.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.34
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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Related Compounds

(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
CID 139590199
2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CID 6434324
3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
CID 162942022
2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CID 14355116
(2R)-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-2,6-diol
CID 142737377
(3S)-5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060831
(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
CID 155554871
1-(3,4-dihydro-2H-pyran-2-yl)but-2-en-1-ol
CID 142737385
4-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-7,7-dimethyl-2-(3-methylbut-2-enyl)-6,8-dihydro-5H-naphthalene-1,6-diol
CID 134154970
(2R)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 7021184
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162844838
7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 74336650

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The IUPAC name of 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde (CID 142737381) is 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde.
What is the SMILES notation for 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The canonical SMILES for 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde is C/C=C/C(O)C1CCc2c(cc(CC=C(C)C)c(O)c2C=O)O1.
What is the InChIKey of 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The InChIKey is ZAWXISVPEUEYIS-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-5-16(21)17-9-8-14-15(11-20)19(22)13(7-6-12(2)3)10-18(14)23-17/h4-6,10-11,16-17,21-22H,7-9H2,1-3H3/b5-4+.
What are the key properties of 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde has a molecular weight of 316.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(E)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde is sourced from PubChem (CID 142737381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).