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

C19H24O4 — CID 139590199

IUPAC(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESCC=C[C@H](O)[C@H]1CCc2c(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/t16-,17+/m0/s1
InChIKeyZAWXISVPEUEYIS-DLBZAZTESA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds5

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

(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde (PubChem CID 139590199) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde.

Molecular Properties

Compound Name(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
PubChem CID139590199
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILESCC=C[C@H](O)[C@H]1CCc2c(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/t16-,17+/m0/s1
InChIKeyZAWXISVPEUEYIS-DLBZAZTESA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The IUPAC name of (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde (CID 139590199) is (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde.
What is the SMILES notation for (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The canonical SMILES for (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde is CC=C[C@H](O)[C@H]1CCc2c(cc(CC=C(C)C)c(O)c2C=O)O1.
What is the InChIKey of (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
The InChIKey is ZAWXISVPEUEYIS-DLBZAZTESA-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/t16-,17+/m0/s1.
What are the key properties of (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde?
(2R)-6-hydroxy-2-[(1S)-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 (2R)-6-hydroxy-2-[(1S)-1-hydroxybut-2-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde is sourced from PubChem (CID 139590199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).