methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate

C22H32O6 — CID 70624812

IUPACmethyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate
SMILESCOC(=O)CCCCC=CC1C(O)CC(OC)OC1COCc1ccccc1
InChIInChI=1S/C22H32O6/c1-25-21(24)13-9-4-3-8-12-18-19(23)14-22(26-2)28-20(18)16-27-15-17-10-6-5-7-11-17/h5-8,10-12,18-20,22-23H,3-4,9,13-16H2,1-2H3
InChIKeyWBWLSYPHROTIFN-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.23
Rot. Bonds11

About methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate

methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate (PubChem CID 70624812) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate
PubChem CID70624812
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate
SMILESCOC(=O)CCCCC=CC1C(O)CC(OC)OC1COCc1ccccc1
InChIInChI=1S/C22H32O6/c1-25-21(24)13-9-4-3-8-12-18-19(23)14-22(26-2)28-20(18)16-27-15-17-10-6-5-7-11-17/h5-8,10-12,18-20,22-23H,3-4,9,13-16H2,1-2H3
InChIKeyWBWLSYPHROTIFN-UHFFFAOYSA-N
XLogP3.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2R,3R,5S)-3-fluoro-5-methoxy-2-(phenylmethoxymethyl)oxolane
CID 91316153
[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
CID 135000890
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate?
The IUPAC name of methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate (CID 70624812) is methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate.
What is the SMILES notation for methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate?
The canonical SMILES for methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate is COC(=O)CCCCC=CC1C(O)CC(OC)OC1COCc1ccccc1.
What is the InChIKey of methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate?
The InChIKey is WBWLSYPHROTIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-25-21(24)13-9-4-3-8-12-18-19(23)14-22(26-2)28-20(18)16-27-15-17-10-6-5-7-11-17/h5-8,10-12,18-20,22-23H,3-4,9,13-16H2,1-2H3.
What are the key properties of methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate?
methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate is sourced from PubChem (CID 70624812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).