methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate

C21H36O6 — CID 24809394

IUPACmethyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
SMILESC=C[C@@H](C)C[C@@H]1CCC[C@H](C[C@@H]2CC(OC)(OC)C[C@H](CC(=O)OC)O2)O1
InChIInChI=1S/C21H36O6/c1-6-15(2)10-16-8-7-9-17(26-16)11-18-13-21(24-4,25-5)14-19(27-18)12-20(22)23-3/h6,15-19H,1,7-14H2,2-5H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyNIRSRPUCWBQLCU-ZRSRNVLSSA-N
MW384.51 g/mol
LogP3.63
Rot. Bonds9

About methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate

methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate (PubChem CID 24809394) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
PubChem CID24809394
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namemethyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate
SMILESC=C[C@@H](C)C[C@@H]1CCC[C@H](C[C@@H]2CC(OC)(OC)C[C@H](CC(=O)OC)O2)O1
InChIInChI=1S/C21H36O6/c1-6-15(2)10-16-8-7-9-17(26-16)11-18-13-21(24-4,25-5)14-19(27-18)12-20(22)23-3/h6,15-19H,1,7-14H2,2-5H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyNIRSRPUCWBQLCU-ZRSRNVLSSA-N
XLogP3.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate 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

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846020
(1S,5S,7S,9S,10R,11S,15S,17S,19S,20R)-5,15-bis(ethenyl)-9,19-dihydroxy-10,20-dimethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 146162099
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
CID 14852562
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
CID 18639598
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-8-enoic acid
CID 18639599
(3R,4R)-3-hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 18639611
2-allyl-3-hydroxy-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoic acid
CID 19794687
2-Hexyl-3-hydroxy-5-(oxan-2-yloxy)non-8-enoic acid
CID 19794737
2-[1-Hydroxy-3-(oxan-2-yloxy)hept-6-enyl]dodecanoic acid
CID 19794753
3-Hexyl-4-[2-(oxan-2-yloxy)hex-5-enyl]oxetan-2-one
CID 19804459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate (CID 24809394) is methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate is C=C[C@@H](C)C[C@@H]1CCC[C@H](C[C@@H]2CC(OC)(OC)C[C@H](CC(=O)OC)O2)O1.
What is the InChIKey of methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate?
The InChIKey is NIRSRPUCWBQLCU-ZRSRNVLSSA-N. The full InChI is InChI=1S/C21H36O6/c1-6-15(2)10-16-8-7-9-17(26-16)11-18-13-21(24-4,25-5)14-19(27-18)12-20(22)23-3/h6,15-19H,1,7-14H2,2-5H3/t15-,16+,17-,18-,19+/m1/s1.
What are the key properties of methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate?
methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate has a molecular weight of 384.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6R)-4,4-dimethoxy-6-[[(2R,6S)-6-[(2S)-2-methylbut-3-enyl]oxan-2-yl]methyl]oxan-2-yl]acetate is sourced from PubChem (CID 24809394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).