(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C32H34O5 — CID 54490707

IUPAC(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C32H34O5/c1-24-12-11-19-28(33)18-10-4-9-17-27-20-29(35-22-25-13-5-2-6-14-25)21-30(31(27)32(34)37-24)36-23-26-15-7-3-8-16-26/h2-3,5-9,13-17,20-21,24H,4,10-12,18-19,22-23H2,1H3/t24-/m1/s1
InChIKeyXVMZYHUTEMOREA-XMMPIXPASA-N
MW498.62 g/mol
LogP7.33
Rot. Bonds6

About (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 54490707) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID54490707
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C32H34O5/c1-24-12-11-19-28(33)18-10-4-9-17-27-20-29(35-22-25-13-5-2-6-14-25)21-30(31(27)32(34)37-24)36-23-26-15-7-3-8-16-26/h2-3,5-9,13-17,20-21,24H,4,10-12,18-19,22-23H2,1H3/t24-/m1/s1
InChIKeyXVMZYHUTEMOREA-XMMPIXPASA-N
XLogP7.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 71964119
methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
CID 4076450
(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 71844013
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 91735260
16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3800132
(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 163167538
18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4678522
16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3452146
16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
16-[3-(dimethylamino)-2-hydroxypropoxy]-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4836551
[2-hydroxy-3-[(16-methoxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-18-yl)oxy]propyl]-propan-2-ylazanium
CID 4979194

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 54490707) is (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(=O)O1.
What is the InChIKey of (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is XVMZYHUTEMOREA-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34O5/c1-24-12-11-19-28(33)18-10-4-9-17-27-20-29(35-22-25-13-5-2-6-14-25)21-30(31(27)32(34)37-24)36-23-26-15-7-3-8-16-26/h2-3,5-9,13-17,20-21,24H,4,10-12,18-19,22-23H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 498.62 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 54490707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).