5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one

C30H38O5 — CID 11518584

IUPAC5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)CC(CC=C(C)C)(CC=C(C)C)C(=O)O2)cc1
InChIInChI=1S/C30H38O5/c1-23(2)15-17-29(18-16-24(3)4)20-30(35-28(29)31,21-33-19-25-9-7-6-8-10-25)22-34-27-13-11-26(32-5)12-14-27/h6-16H,17-22H2,1-5H3
InChIKeyFWHCXFOMBFSZLI-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.68
Rot. Bonds12

About 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one

5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 11518584) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID11518584
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)CC(CC=C(C)C)(CC=C(C)C)C(=O)O2)cc1
InChIInChI=1S/C30H38O5/c1-23(2)15-17-29(18-16-24(3)4)20-30(35-28(29)31,21-33-19-25-9-7-6-8-10-25)22-34-27-13-11-26(32-5)12-14-27/h6-16H,17-22H2,1-5H3
InChIKeyFWHCXFOMBFSZLI-UHFFFAOYSA-N
XLogP6.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 10817094
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 155395483

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one (CID 11518584) is 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one is COc1ccc(OCC2(COCc3ccccc3)CC(CC=C(C)C)(CC=C(C)C)C(=O)O2)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is FWHCXFOMBFSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5/c1-23(2)15-17-29(18-16-24(3)4)20-30(35-28(29)31,21-33-19-25-9-7-6-8-10-25)22-34-27-13-11-26(32-5)12-14-27/h6-16H,17-22H2,1-5H3.
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one?
5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 478.63 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 11518584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).