(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde

C14H22O4 — CID 15059851

IUPAC(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
SMILESCO[C@@H]1OC(C)=C(C=O)[C@H]1CC/C=C\CCCO
InChIInChI=1S/C14H22O4/c1-11-13(10-16)12(14(17-2)18-11)8-6-4-3-5-7-9-15/h3-4,10,12,14-15H,5-9H2,1-2H3/b4-3-/t12-,14-/m1/s1
InChIKeyQMUMWJQVZHNGQL-VPOWOMEUSA-N
MW254.33 g/mol
LogP2.19
Rot. Bonds8

About (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde

(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde (PubChem CID 15059851) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
PubChem CID15059851
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
SMILESCO[C@@H]1OC(C)=C(C=O)[C@H]1CC/C=C\CCCO
InChIInChI=1S/C14H22O4/c1-11-13(10-16)12(14(17-2)18-11)8-6-4-3-5-7-9-15/h3-4,10,12,14-15H,5-9H2,1-2H3/b4-3-/t12-,14-/m1/s1
InChIKeyQMUMWJQVZHNGQL-VPOWOMEUSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[Ethoxy(hydroxy)methyl]-3-ethylcyclopent-2-en-1-one
CID 154473735
(5S,6S)-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 10105172
(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
CID 15059850
(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 15059852

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde?
The IUPAC name of (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde (CID 15059851) is (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde.
What is the SMILES notation for (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde?
The canonical SMILES for (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde is CO[C@@H]1OC(C)=C(C=O)[C@H]1CC/C=C\CCCO.
What is the InChIKey of (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde?
The InChIKey is QMUMWJQVZHNGQL-VPOWOMEUSA-N. The full InChI is InChI=1S/C14H22O4/c1-11-13(10-16)12(14(17-2)18-11)8-6-4-3-5-7-9-15/h3-4,10,12,14-15H,5-9H2,1-2H3/b4-3-/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde?
(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde has a molecular weight of 254.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde is sourced from PubChem (CID 15059851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).