methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate

C14H20O5 — CID 162650435

IUPACmethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
SMILESCC1=C(C(=O)[C@@](O1)(C)/C=C/CC[C@H](C)O)C(=O)OC
InChIInChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(16)11(10(2)19-14)13(17)18-4/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14+/m0/s1
InChIKeyMZNXCQWXVAGCJY-GZUDJTKDSA-N
MW268.30 g/mol
LogP1.80
Rot. Bonds6

About methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate

methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate (PubChem CID 162650435) has the molecular formula C14H20O5 and a molecular weight of 268.30 g/mol. Its IUPAC name is methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
PubChem CID162650435
Molecular FormulaC14H20O5
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Namemethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
SMILESCC1=C(C(=O)[C@@](O1)(C)/C=C/CC[C@H](C)O)C(=O)OC
InChIInChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(16)11(10(2)19-14)13(17)18-4/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14+/m0/s1
InChIKeyMZNXCQWXVAGCJY-GZUDJTKDSA-N
XLogP1.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity435

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gregatin F1
CID 156581009
Gregatin F2
CID 156581010
Gregatin G1
CID 156581011
Gregatin G2
CID 156581012
Asperfuranone C
CID 146683351
methyl (5R)-5-[(E,5R)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 162648553
Huaspenone B
CID 101965284
Asperfuranone B
CID 146683350
4-Acetyl-2-(5-hydroxyhex-1-enyl)-5-methoxy-2-methylfuran-3-one
CID 163012562
(2S)-4-acetyl-2-[(5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
CID 163012563
(2S)-4-acetyl-2-[(E,5S)-5-hydroxyhex-1-enyl]-5-methoxy-2-methylfuran-3-one
CID 163186078
Aspertetronin A, (S)-(+)-
CID 162623539

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate?
The IUPAC name of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate (CID 162650435) is methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate?
The canonical SMILES for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate is CC1=C(C(=O)[C@@](O1)(C)/C=C/CC[C@H](C)O)C(=O)OC.
What is the InChIKey of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate?
The InChIKey is MZNXCQWXVAGCJY-GZUDJTKDSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)7-5-6-8-14(3)12(16)11(10(2)19-14)13(17)18-4/h6,8-9,15H,5,7H2,1-4H3/b8-6+/t9-,14+/m0/s1.
What are the key properties of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate?
methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 162650435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).