4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one

C30H32O6 — CID 145332173

IUPAC4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(OC3CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc21
InChIInChI=1S/C30H32O6/c1-21-14-29(31)36-28-16-24(12-13-27(21)28)34-30-17-25(33-19-23-10-6-3-7-11-23)15-26(35-30)20-32-18-22-8-4-2-5-9-22/h2-13,16,21,25-26,30H,14-15,17-20H2,1H3
InChIKeyGSGPWSGLLYHOKZ-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.79
Rot. Bonds9

About 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one

4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one (PubChem CID 145332173) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one
PubChem CID145332173
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(OC3CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc21
InChIInChI=1S/C30H32O6/c1-21-14-29(31)36-28-16-24(12-13-27(21)28)34-30-17-25(33-19-23-10-6-3-7-11-23)15-26(35-30)20-32-18-22-8-4-2-5-9-22/h2-13,16,21,25-26,30H,14-15,17-20H2,1H3
InChIKeyGSGPWSGLLYHOKZ-UHFFFAOYSA-N
XLogP5.79
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71106611
(6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 146358765
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
CID 11614427
[4,6-bis(phenylmethoxy)oxan-2-yl]methanamine
CID 139575571
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291511
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
3-methyl-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 91431609
2-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 74402872
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291509

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one?
The IUPAC name of 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one (CID 145332173) is 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one is CC1CC(=O)Oc2cc(OC3CC(OCc4ccccc4)CC(COCc4ccccc4)O3)ccc21.
What is the InChIKey of 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one?
The InChIKey is GSGPWSGLLYHOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-21-14-29(31)36-28-16-24(12-13-27(21)28)34-30-17-25(33-19-23-10-6-3-7-11-23)15-26(35-30)20-32-18-22-8-4-2-5-9-22/h2-13,16,21,25-26,30H,14-15,17-20H2,1H3.
What are the key properties of 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one?
4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one has a molecular weight of 488.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 145332173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).