(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one

C25H30O6 — CID 102401392

IUPAC(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCOc1ccc(CO[C@@H]2/C=C/[C@H](OCc3ccc(OC)cc3)CCCOC(=O)C2)cc1
InChIInChI=1S/C25H30O6/c1-27-21-9-5-19(6-10-21)17-30-23-4-3-15-29-25(26)16-24(14-13-23)31-18-20-7-11-22(28-2)12-8-20/h5-14,23-24H,3-4,15-18H2,1-2H3/b14-13+/t23-,24-/m1/s1
InChIKeyUSJIWNZEINTKRV-IDSBPIFPSA-N
MW426.51 g/mol
LogP4.46
Rot. Bonds8

About (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one

(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 102401392) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID102401392
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCOc1ccc(CO[C@@H]2/C=C/[C@H](OCc3ccc(OC)cc3)CCCOC(=O)C2)cc1
InChIInChI=1S/C25H30O6/c1-27-21-9-5-19(6-10-21)17-30-23-4-3-15-29-25(26)16-24(14-13-23)31-18-20-7-11-22(28-2)12-8-20/h5-14,23-24H,3-4,15-18H2,1-2H3/b14-13+/t23-,24-/m1/s1
InChIKeyUSJIWNZEINTKRV-IDSBPIFPSA-N
XLogP4.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 162420170
(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
CID 11097870
(2S,3R)-2-[(4-methoxyphenyl)methoxy]oxan-3-ol
CID 10037202
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 25186745
1-[[5-(cyclopropylmethoxy)cyclohexa-2,4-dien-1-yl]oxymethyl]-4-methoxybenzene
CID 173233651
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,4S,6S)-6-[(4-methoxyphenyl)methoxy]bicyclo[2.2.2]octan-2-one
CID 10563294

Frequently Asked Questions

What is the IUPAC name of (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 102401392) is (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one is COc1ccc(CO[C@@H]2/C=C/[C@H](OCc3ccc(OC)cc3)CCCOC(=O)C2)cc1.
What is the InChIKey of (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is USJIWNZEINTKRV-IDSBPIFPSA-N. The full InChI is InChI=1S/C25H30O6/c1-27-21-9-5-19(6-10-21)17-30-23-4-3-15-29-25(26)16-24(14-13-23)31-18-20-7-11-22(28-2)12-8-20/h5-14,23-24H,3-4,15-18H2,1-2H3/b14-13+/t23-,24-/m1/s1.
What are the key properties of (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one?
(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 426.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 102401392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).